(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H25N5O3S3 — CID 2247461

About (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 2247461) has the molecular formula C23H25N5O3S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 2247461
• Molecular Formula: C23H25N5O3S3
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.11
• IUPAC Name: (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C\c3ccc(C(C)C)cc3)cc2)s1
• InChI: InChI=1S/C23H25N5O3S3/c1-4-21-26-27-23(33-21)28-34(30,31)19-12-10-18(11-13-19)24-22(32)25-20(29)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,27,28)(H2,24,25,29,32)/b14-7-
• InChIKey: IMLRWXNCJUEBEP-AUWJEWJLSA-N
• XLogP: 4.55
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 2247461) is (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C\c3ccc(C(C)C)cc3)cc2)s1.

What is the InChIKey of (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is IMLRWXNCJUEBEP-AUWJEWJLSA-N. The full InChI is InChI=1S/C23H25N5O3S3/c1-4-21-26-27-23(33-21)28-34(30,31)19-12-10-18(11-13-19)24-22(32)25-20(29)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,27,28)(H2,24,25,29,32)/b14-7-.

What are the key properties of (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 515.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 2247461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).