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

C23H17ClN2O3S — CID 155554276

IUPAC2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C23H17ClN2O3S/c24-16-6-4-5-15(13-16)21(27)23-26-20(14-30-23)22(28)25-17-9-11-19(12-10-17)29-18-7-2-1-3-8-18/h1-14,21,27H,(H,25,28)
InChIKeyPHLAQZXTWFIZRL-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.92
Rot. Bonds6

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

2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155554276) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID155554276
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C23H17ClN2O3S/c24-16-6-4-5-15(13-16)21(27)23-26-20(14-30-23)22(28)25-17-9-11-19(12-10-17)29-18-7-2-1-3-8-18/h1-14,21,27H,(H,25,28)
InChIKeyPHLAQZXTWFIZRL-UHFFFAOYSA-N
XLogP5.92
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.92
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-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide (CID 155554276) is 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc(C(O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PHLAQZXTWFIZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c24-16-6-4-5-15(13-16)21(27)23-26-20(14-30-23)22(28)25-17-9-11-19(12-10-17)29-18-7-2-1-3-8-18/h1-14,21,27H,(H,25,28).
What are the key properties of 2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide?
2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-phenoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 5.92, 6 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-phenoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155554276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).