2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid

C20H16ClNO5S — CID 175108437

IUPAC2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)ccc1C(Cl)(OC)C(=O)O
InChIInChI=1S/C20H16ClNO5S/c1-26-16-10-13(8-9-14(16)20(21,27-2)19(24)25)17(23)15-11-28-18(22-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25)
InChIKeyIAAVFIUXBBJFEK-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.17
Rot. Bonds7

About 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid

2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid (PubChem CID 175108437) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid
PubChem CID175108437
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid
SMILESCOc1cc(C(=O)c2csc(-c3ccccc3)n2)ccc1C(Cl)(OC)C(=O)O
InChIInChI=1S/C20H16ClNO5S/c1-26-16-10-13(8-9-14(16)20(21,27-2)19(24)25)17(23)15-11-28-18(22-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25)
InChIKeyIAAVFIUXBBJFEK-UHFFFAOYSA-N
XLogP4.17
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 118216244
N'-(4-ethoxy-3-methoxybenzoyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 55438760
N-(4,5-dimethoxy-2-methylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 51205352
2-methoxy-1-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 130375597
(NZ)-N-[(2-phenyl-1,3-thiazol-4-yl)-(3,4,5-trimethoxyphenyl)methylidene]hydroxylamine
CID 53364194
N-(3-acetylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18197950
(2-fluorophenyl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 25259516
2-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-phenyl-1,3-thiazole-4-carboxamide
CID 46066287
(E)-3-(3,5-dimethoxy-4-methylphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-enenitrile
CID 58477922
(4-chloro-3-methoxyphenyl)-pyridin-2-ylmethanone
CID 79018159
N'-(4-chlorobenzoyl)-2-phenyl-1,3-thiazole-4-carbohydrazide
CID 55386497
(2,5-dimethoxyphenyl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 8542842

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid?
The IUPAC name of 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid (CID 175108437) is 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid.
What is the SMILES notation for 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid?
The canonical SMILES for 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid is COc1cc(C(=O)c2csc(-c3ccccc3)n2)ccc1C(Cl)(OC)C(=O)O.
What is the InChIKey of 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid?
The InChIKey is IAAVFIUXBBJFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-26-16-10-13(8-9-14(16)20(21,27-2)19(24)25)17(23)15-11-28-18(22-15)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,24,25).
What are the key properties of 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid?
2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid has a molecular weight of 417.87 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-methoxy-2-[2-methoxy-4-(2-phenyl-1,3-thiazole-4-carbonyl)phenyl]acetic acid is sourced from PubChem (CID 175108437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).