2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane

C26H27FN4O3S2 — CID 162358496

IUPAC2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.NS(=O)c1ccc(Cc2c(-c3ccc(F)cc3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIInChI=1S/C24H21FN4O3S2.C2H6/c25-17-7-5-16(6-8-17)22-19(11-14-3-9-18(10-4-14)34(26)32)21(12-15-1-2-15)29(28-22)24-27-20(13-33-24)23(30)31;1-2/h3-10,13,15H,1-2,11-12,26H2,(H,30,31);1-2H3
InChIKeyCYPIQKLSDXAKSW-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.38
Rot. Bonds8

About 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane

2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane (PubChem CID 162358496) has the molecular formula C26H27FN4O3S2 and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
PubChem CID162358496
Molecular FormulaC26H27FN4O3S2
Molecular Weight526.66 g/mol
Exact Mass526.15
IUPAC Name2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane
SMILESCC.NS(=O)c1ccc(Cc2c(-c3ccc(F)cc3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1
InChIInChI=1S/C24H21FN4O3S2.C2H6/c25-17-7-5-16(6-8-17)22-19(11-14-3-9-18(10-4-14)34(26)32)21(12-15-1-2-15)29(28-22)24-27-20(13-33-24)23(30)31;1-2/h3-10,13,15H,1-2,11-12,26H2,(H,30,31);1-2H3
InChIKeyCYPIQKLSDXAKSW-UHFFFAOYSA-N
XLogP5.38
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The IUPAC name of 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane (CID 162358496) is 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane.
What is the SMILES notation for 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The canonical SMILES for 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane is CC.NS(=O)c1ccc(Cc2c(-c3ccc(F)cc3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1.
What is the InChIKey of 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
The InChIKey is CYPIQKLSDXAKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2.C2H6/c25-17-7-5-16(6-8-17)22-19(11-14-3-9-18(10-4-14)34(26)32)21(12-15-1-2-15)29(28-22)24-27-20(13-33-24)23(30)31;1-2/h3-10,13,15H,1-2,11-12,26H2,(H,30,31);1-2H3.
What are the key properties of 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane?
2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane has a molecular weight of 526.66 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(4-sulfinamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid;ethane is sourced from PubChem (CID 162358496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).