4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid

C16H10Cl2N2O2S — CID 86667472

IUPAC4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccnc(Cl)c2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c17-11-3-1-9(2-4-11)7-12-14(16(21)22)23-15(20-12)10-5-6-19-13(18)8-10/h1-6,8H,7H2,(H,21,22)
InChIKeyWZMRKOOFEWMKHT-UHFFFAOYSA-N
MW365.24 g/mol
LogP4.80
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid

4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 86667472) has the molecular formula C16H10Cl2N2O2S and a molecular weight of 365.24 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID86667472
Molecular FormulaC16H10Cl2N2O2S
Molecular Weight365.24 g/mol
Exact Mass363.98
IUPAC Name4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccnc(Cl)c2)nc1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H10Cl2N2O2S/c17-11-3-1-9(2-4-11)7-12-14(16(21)22)23-15(20-12)10-5-6-19-13(18)8-10/h1-6,8H,7H2,(H,21,22)
InChIKeyWZMRKOOFEWMKHT-UHFFFAOYSA-N
XLogP4.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-2-(4-chlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 58387723
4-[(4-chlorophenyl)methyl]-2-propyl-1,3-thiazole-5-carboxylic acid
CID 82226937
2-(3-chlorophenyl)-4-(2-hydroxyethyl)-1,3-thiazole-5-carboxylic acid
CID 68808915
2-[(4-chlorophenyl)methyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 71148060
5-bromo-4-[(4-chlorophenyl)methyl]-2-pyridin-4-yl-1,3-thiazole
CID 66747925
4-(methoxymethyl)-2-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 82227122
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-(3-bromo-4-fluorophenyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 113459194
(E)-3-(4-chlorophenyl)-1-[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]prop-2-en-1-one
CID 154585267
4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 131954936
1-[2-(4-chlorophenyl)-4-propyl-1,3-thiazol-5-yl]ethanone
CID 82431610
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 86667472) is 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccnc(Cl)c2)nc1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WZMRKOOFEWMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2S/c17-11-3-1-9(2-4-11)7-12-14(16(21)22)23-15(20-12)10-5-6-19-13(18)8-10/h1-6,8H,7H2,(H,21,22).
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid?
4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 365.24 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-(2-chloro-4-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 86667472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).