2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide

C26H21N5O4S2 — CID 121457779

IUPAC2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(-n2[nH]c(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2=O)n1
InChIInChI=1S/C26H21N5O4S2/c27-24(32)22-15-36-26(29-22)31-25(33)21(13-16-9-11-20(12-10-16)37(28,34)35)23(30-31)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15,30H,13H2,(H2,27,32)(H2,28,34,35)
InChIKeyPDYMVIOQYDKZQI-UHFFFAOYSA-N
MW531.62 g/mol
LogP3.29
Rot. Bonds7

About 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide

2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 121457779) has the molecular formula C26H21N5O4S2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID121457779
Molecular FormulaC26H21N5O4S2
Molecular Weight531.62 g/mol
Exact Mass531.10
IUPAC Name2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(-n2[nH]c(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2=O)n1
InChIInChI=1S/C26H21N5O4S2/c27-24(32)22-15-36-26(29-22)31-25(33)21(13-16-9-11-20(12-10-16)37(28,34)35)23(30-31)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15,30H,13H2,(H2,27,32)(H2,28,34,35)
InChIKeyPDYMVIOQYDKZQI-UHFFFAOYSA-N
XLogP3.29
TPSA153.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide (CID 121457779) is 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(-n2[nH]c(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2=O)n1.
What is the InChIKey of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is PDYMVIOQYDKZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O4S2/c27-24(32)22-15-36-26(29-22)31-25(33)21(13-16-9-11-20(12-10-16)37(28,34)35)23(30-31)19-8-4-7-18(14-19)17-5-2-1-3-6-17/h1-12,14-15,30H,13H2,(H2,27,32)(H2,28,34,35).
What are the key properties of 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide?
2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 121457779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).