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2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

C24H19ClN2O3S — CID 155561650

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C24H19ClN2O3S/c25-18-8-4-7-17(13-18)22(28)24-27-21(15-31-24)23(29)26-19-9-11-20(12-10-19)30-14-16-5-2-1-3-6-16/h1-13,15,22,28H,14H2,(H,26,29)
InChIKeyWLIZNUHUSMVOFU-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.71
Rot. Bonds7

About 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide

2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155561650) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID155561650
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C24H19ClN2O3S/c25-18-8-4-7-17(13-18)22(28)24-27-21(15-31-24)23(29)26-19-9-11-20(12-10-19)30-14-16-5-2-1-3-6-16/h1-13,15,22,28H,14H2,(H,26,29)
InChIKeyWLIZNUHUSMVOFU-UHFFFAOYSA-N
XLogP5.71
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide (CID 155561650) is 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WLIZNUHUSMVOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c25-18-8-4-7-17(13-18)22(28)24-27-21(15-31-24)23(29)26-19-9-11-20(12-10-19)30-14-16-5-2-1-3-6-16/h1-13,15,22,28H,14H2,(H,26,29).
What are the key properties of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide?
2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenylmethoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155561650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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