2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

C18H15ClNO3PS — CID 122490676

IUPAC2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(-c3ccc(Cl)c(P)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C18H15ClNO3PS/c1-23-12-5-2-10(3-6-12)18-20-17(15(25-18)9-16(21)22)11-4-7-13(19)14(24)8-11/h2-8H,9,24H2,1H3,(H,21,22)
InChIKeySZBGGVQMBODHNE-UHFFFAOYSA-N
MW391.82 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 122490676) has the molecular formula C18H15ClNO3PS and a molecular weight of 391.82 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID122490676
Molecular FormulaC18H15ClNO3PS
Molecular Weight391.82 g/mol
Exact Mass391.02
IUPAC Name2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(-c2nc(-c3ccc(Cl)c(P)c3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C18H15ClNO3PS/c1-23-12-5-2-10(3-6-12)18-20-17(15(25-18)9-16(21)22)11-4-7-13(19)14(24)8-11/h2-8H,9,24H2,1H3,(H,21,22)
InChIKeySZBGGVQMBODHNE-UHFFFAOYSA-N
XLogP4.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 122490676) is 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid is COc1ccc(-c2nc(-c3ccc(Cl)c(P)c3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is SZBGGVQMBODHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClNO3PS/c1-23-12-5-2-10(3-6-12)18-20-17(15(25-18)9-16(21)22)11-4-7-13(19)14(24)8-11/h2-8H,9,24H2,1H3,(H,21,22).
What are the key properties of 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 391.82 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-phosphanylphenyl)-2-(4-methoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 122490676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).