N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C26H21ClN4O3S — CID 6878839

About N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 6878839) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• PubChem CID: 6878839
• Molecular Formula: C26H21ClN4O3S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
• SMILES: COc1ccc(-n2c(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C26H21ClN4O3S/c1-34-21-13-11-20(12-14-21)31-25(33)22-9-5-6-10-23(22)29-26(31)35-17-24(32)30-28-16-19(27)15-18-7-3-2-4-8-18/h2-16H,17H2,1H3,(H,30,32)/b19-15-,28-16+
• InChIKey: MIPGGUIPPSSYHJ-GBWXPPLLSA-N
• XLogP: 4.87
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	4.87
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-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The IUPAC name of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 6878839) is N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The canonical SMILES for N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is COc1ccc(-n2c(SCC(=O)N/N=C/C(Cl)=C/c3ccccc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

The InChIKey is MIPGGUIPPSSYHJ-GBWXPPLLSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-34-21-13-11-20(12-14-21)31-25(33)22-9-5-6-10-23(22)29-26(31)35-17-24(32)30-28-16-19(27)15-18-7-3-2-4-8-18/h2-16H,17H2,1H3,(H,30,32)/b19-15-,28-16+.

What are the key properties of N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?

N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 505.00 g/mol, XLogP of 4.87, 8 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-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 6878839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).