N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C26H27ClN4O3S — CID 126240724

About N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126240724) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• PubChem CID: 126240724
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
• SMILES: C=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27ClN4O3S/c1-5-6-21-12-20(13-23(33-4)25(21)34-15-19-7-9-22(27)10-8-19)14-28-31-24(32)16-35-26-29-17(2)11-18(3)30-26/h5,7-14H,1,6,15-16H2,2-4H3,(H,31,32)/b28-14-
• InChIKey: NNJINWUFEKENEA-MUXKCCDJSA-N
• XLogP: 5.31
• TPSA: 85.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The IUPAC name of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126240724) is N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

What is the SMILES notation for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The canonical SMILES for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is C=CCc1cc(/C=N\NC(=O)CSc2nc(C)cc(C)n2)cc(OC)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

The InChIKey is NNJINWUFEKENEA-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-5-6-21-12-20(13-23(33-4)25(21)34-15-19-7-9-22(27)10-8-19)14-28-31-24(32)16-35-26-29-17(2)11-18(3)30-26/h5,7-14H,1,6,15-16H2,2-4H3,(H,31,32)/b28-14-.

What are the key properties of N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?

N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 511.05 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126240724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).