[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl 3-tert-butylbenzoate

Systemtic Name: [5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl 3-tert-butylbenzoate Openeye Name: [5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl 3-tert-butylbenzoate CAS Name: 3-tert-butylbenzoic acid [[5-[[(3-cyanoanilino)-oxomethyl]amino]-1,3,4-thiadiazol-2-yl]thio]methyl ester IUPAC Name: [5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl 3-tert-butylbenzoate Traditional Name: 3-tert-butylbenzoic acid [[5-[(3-cyanophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]thio]methyl ester Formula: C22H21N5O3S2 MolecularWeight: 467.56384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=CC(=C1)C(=O)OCSC2=NN=C(S2)NC(=O)NC3=CC=CC(=C3)C#N

Isomeric SMILES

CC(C)(C)C1=CC=CC(=C1)C(=O)OCSC2=NN=C(S2)NC(=O)NC3=CC=CC(=C3)C#N

InChI

InChI=1S/C22H21N5O3S2/c1-22(2,3)16-8-5-7-15(11-16)18(28)30-13-31-21-27-26-20(32-21)25-19(29)24-17-9-4-6-14(10-17)12-23/h4-11H,13H2,1-3H3,(H2,24,25,26,29)