2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

C20H14F2N4O4S2 — CID 156568461

IUPAC2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)c1cccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)c1
InChIInChI=1S/C20H14F2N4O4S2/c21-14-5-4-11(8-15(14)22)17-13(7-10-2-1-3-12(6-10)32(23)30)18(27)26(25-17)20-24-16(9-31-20)19(28)29/h1-6,8-9,25H,7,23H2,(H,28,29)
InChIKeyKRCTTWJYVIROGB-UHFFFAOYSA-N
MW476.49 g/mol
LogP2.84
Rot. Bonds6

About 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 156568461) has the molecular formula C20H14F2N4O4S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID156568461
Molecular FormulaC20H14F2N4O4S2
Molecular Weight476.49 g/mol
Exact Mass476.04
IUPAC Name2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)c1cccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)c1
InChIInChI=1S/C20H14F2N4O4S2/c21-14-5-4-11(8-15(14)22)17-13(7-10-2-1-3-12(6-10)32(23)30)18(27)26(25-17)20-24-16(9-31-20)19(28)29/h1-6,8-9,25H,7,23H2,(H,28,29)
InChIKeyKRCTTWJYVIROGB-UHFFFAOYSA-N
XLogP2.84
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[3-oxo-5-(3-phenylphenyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121457779
tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 121461777
2-[3-[4-fluoro-3-(4-fluorophenyl)phenyl]-4-[(4-sulfinamoylphenyl)methyl]-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568503
2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461782
2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461845
2-[5-cyclopropyl-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]-3-[3-(4-methylphenyl)phenyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461831
2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
CID 162358496
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 156568466
2-[5-butan-2-yl-3-[3-(3-fluorophenyl)phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 166971298
2-[5-(cyclopropylmethyl)-3-(4-fluoro-3-propan-2-ylphenyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461694
2-[3-(3-benzamido-4-fluorophenyl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 139473055
2-[5-(cyclopropylmethyl)-3-[4-fluoro-3-[(E)-prop-1-enyl]phenyl]-4-[(3-fluoro-4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121461659

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 156568461) is 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)c1cccc(Cc2c(-c3ccc(F)c(F)c3)[nH]n(-c3nc(C(=O)O)cs3)c2=O)c1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KRCTTWJYVIROGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O4S2/c21-14-5-4-11(8-15(14)22)17-13(7-10-2-1-3-12(6-10)32(23)30)18(27)26(25-17)20-24-16(9-31-20)19(28)29/h1-6,8-9,25H,7,23H2,(H,28,29).
What are the key properties of 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 156568461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).