2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C30H25FN4O5S2 — CID 121457783

IUPAC2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIInChI=1S/C30H25FN4O5S2/c31-24-13-10-20(16-27(24)40-21-4-2-1-3-5-21)28-23(14-18-8-11-22(12-9-18)42(32,38)39)26(15-19-6-7-19)35(34-28)30-33-25(17-41-30)29(36)37/h1-5,8-13,16-17,19H,6-7,14-15H2,(H,36,37)(H2,32,38,39)
InChIKeyRNGNWQWOTNYIRL-UHFFFAOYSA-N
MW604.69 g/mol
LogP5.82
Rot. Bonds10

About 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457783) has the molecular formula C30H25FN4O5S2 and a molecular weight of 604.69 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457783
Molecular FormulaC30H25FN4O5S2
Molecular Weight604.69 g/mol
Exact Mass604.13
IUPAC Name2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIInChI=1S/C30H25FN4O5S2/c31-24-13-10-20(16-27(24)40-21-4-2-1-3-5-21)28-23(14-18-8-11-22(12-9-18)42(32,38)39)26(15-19-6-7-19)35(34-28)30-33-25(17-41-30)29(36)37/h1-5,8-13,16-17,19H,6-7,14-15H2,(H,36,37)(H2,32,38,39)
InChIKeyRNGNWQWOTNYIRL-UHFFFAOYSA-N
XLogP5.82
TPSA137.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457783) is 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(Oc4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RNGNWQWOTNYIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O5S2/c31-24-13-10-20(16-27(24)40-21-4-2-1-3-5-21)28-23(14-18-8-11-22(12-9-18)42(32,38)39)26(15-19-6-7-19)35(34-28)30-33-25(17-41-30)29(36)37/h1-5,8-13,16-17,19H,6-7,14-15H2,(H,36,37)(H2,32,38,39).
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 604.69 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-phenoxyphenyl)-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).