N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C27H23ClN4O2S2 — CID 6879470

About N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 6879470) has the molecular formula C27H23ClN4O2S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 6879470
• Molecular Formula: C27H23ClN4O2S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/C(Cl)=C/c1ccccc1
• InChI: InChI=1S/C27H23ClN4O2S2/c28-19(15-18-9-3-1-4-10-18)16-29-31-23(33)17-35-27-30-25-24(21-13-7-8-14-22(21)36-25)26(34)32(27)20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17H2,(H,31,33)/b19-15-,29-16+
• InChIKey: GZTFTPGTJBKPBM-ZVGMXEKRSA-N
• XLogP: 5.80
• TPSA: 76.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 6879470) is N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/C(Cl)=C/c1ccccc1.

What is the InChIKey of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is GZTFTPGTJBKPBM-ZVGMXEKRSA-N. The full InChI is InChI=1S/C27H23ClN4O2S2/c28-19(15-18-9-3-1-4-10-18)16-29-31-23(33)17-35-27-30-25-24(21-13-7-8-14-22(21)36-25)26(34)32(27)20-11-5-2-6-12-20/h1-6,9-12,15-16H,7-8,13-14,17H2,(H,31,33)/b19-15-,29-16+.

What are the key properties of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?

N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 535.09 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 6879470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).