[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

C21H18ClN3O4S — CID 162455421

IUPAC[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccccc2)n1
InChIInChI=1S/C21H18ClN3O4S/c1-13(14-8-5-4-6-9-14)25-29-20(26)19-15(22)10-7-11-16(19)30-21-23-17(27-2)12-18(24-21)28-3/h4-12H,1-3H3/b25-13+
InChIKeyVMKPIYAGBCJQJZ-DHRITJCHSA-N
MW443.91 g/mol
LogP4.88
Rot. Bonds7

About [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (PubChem CID 162455421) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
PubChem CID162455421
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Name[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccccc2)n1
InChIInChI=1S/C21H18ClN3O4S/c1-13(14-8-5-4-6-9-14)25-29-20(26)19-15(22)10-7-11-16(19)30-21-23-17(27-2)12-18(24-21)28-3/h4-12H,1-3H3/b25-13+
InChIKeyVMKPIYAGBCJQJZ-DHRITJCHSA-N
XLogP4.88
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (CID 162455421) is [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccccc2)n1.
What is the InChIKey of [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is VMKPIYAGBCJQJZ-DHRITJCHSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-13(14-8-5-4-6-9-14)25-29-20(26)19-15(22)10-7-11-16(19)30-21-23-17(27-2)12-18(24-21)28-3/h4-12H,1-3H3/b25-13+.
What are the key properties of [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
[(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 443.91 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 162455421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).