N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C29H27N5O3S3 — CID 19713406

About N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19713406) has the molecular formula C29H27N5O3S3 and a molecular weight of 589.77 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 19713406
• Molecular Formula: C29H27N5O3S3
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.13
• IUPAC Name: N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: CCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)n1
• InChI: InChI=1S/C29H27N5O3S3/c1-3-38-29-33-28(40-34-29)32-25(35)19(2)39-23-16-14-22(15-17-23)30-27(37)24(18-20-10-6-4-7-11-20)31-26(36)21-12-8-5-9-13-21/h4-19H,3H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/b24-18-
• InChIKey: BINFBKIFGBYCBE-MOHJPFBDSA-N
• XLogP: 6.18
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19713406) is N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is CCSc1nsc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3ccccc3)NC(=O)c3ccccc3)cc2)n1.

What is the InChIKey of N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is BINFBKIFGBYCBE-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H27N5O3S3/c1-3-38-29-33-28(40-34-29)32-25(35)19(2)39-23-16-14-22(15-17-23)30-27(37)24(18-20-10-6-4-7-11-20)31-26(36)21-12-8-5-9-13-21/h4-19H,3H2,1-2H3,(H,30,37)(H,31,36)(H,32,33,34,35)/b24-18-.

What are the key properties of N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 589.77 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).