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

C21H17ClFN3O4S — CID 155591410

IUPAC[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccc(F)cc2)n1
InChIInChI=1S/C21H17ClFN3O4S/c1-12(13-7-9-14(23)10-8-13)26-30-20(27)19-15(22)5-4-6-16(19)31-21-24-17(28-2)11-18(25-21)29-3/h4-11H,1-3H3/b26-12+
InChIKeySAPBAZIWUHUILC-RPPGKUMJSA-N
MW461.90 g/mol
LogP5.02
Rot. Bonds7

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

[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (PubChem CID 155591410) has the molecular formula C21H17ClFN3O4S and a molecular weight of 461.90 g/mol. Its IUPAC name is [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Name[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
PubChem CID155591410
Molecular FormulaC21H17ClFN3O4S
Molecular Weight461.90 g/mol
Exact Mass461.06
IUPAC Name[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccc(F)cc2)n1
InChIInChI=1S/C21H17ClFN3O4S/c1-12(13-7-9-14(23)10-8-13)26-30-20(27)19-15(22)5-4-6-16(19)31-21-24-17(28-2)11-18(25-21)29-3/h4-11H,1-3H3/b26-12+
InChIKeySAPBAZIWUHUILC-RPPGKUMJSA-N
XLogP5.02
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.02
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-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (CID 155591410) is [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O/N=C(\C)c2ccc(F)cc2)n1.
What is the InChIKey of [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is SAPBAZIWUHUILC-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H17ClFN3O4S/c1-12(13-7-9-14(23)10-8-13)26-30-20(27)19-15(22)5-4-6-16(19)31-21-24-17(28-2)11-18(25-21)29-3/h4-11H,1-3H3/b26-12+.
What are the key properties of [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
[(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 461.90 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-fluorophenyl)ethylideneamino] 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 155591410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).