1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid

C16H10ClN3O2S3 — CID 23018841

IUPAC1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)n(Cc2csc(-c3ccc(Cl)s3)n2)n1
InChIInChI=1S/C16H10ClN3O2S3/c17-14-4-3-13(25-14)15-18-9(8-24-15)7-20-11(12-2-1-5-23-12)6-10(19-20)16(21)22/h1-6,8H,7H2,(H,21,22)
InChIKeyUTIMFJXYQLGYSN-UHFFFAOYSA-N
MW407.93 g/mol
LogP5.20
Rot. Bonds5

About 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid

1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid (PubChem CID 23018841) has the molecular formula C16H10ClN3O2S3 and a molecular weight of 407.93 g/mol. Its IUPAC name is 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
PubChem CID23018841
Molecular FormulaC16H10ClN3O2S3
Molecular Weight407.93 g/mol
Exact Mass406.96
IUPAC Name1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cccs2)n(Cc2csc(-c3ccc(Cl)s3)n2)n1
InChIInChI=1S/C16H10ClN3O2S3/c17-14-4-3-13(25-14)15-18-9(8-24-15)7-20-11(12-2-1-5-23-12)6-10(19-20)16(21)22/h1-6,8H,7H2,(H,21,22)
InChIKeyUTIMFJXYQLGYSN-UHFFFAOYSA-N
XLogP5.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.93
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

5-(5-chlorothiophen-2-yl)-1-propylpyrazole-3-carboxylic acid
CID 42879169
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62366878
5-(5-chlorothiophen-2-yl)-1-prop-2-enylpyrazole-3-carboxylic acid
CID 82305239
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-thiophen-2-ylpyrazol-3-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 68809191
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119137122
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187381
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 167908848
(2R)-1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 119914241
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701
1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
(2R)-4-[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704011
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110904420

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid (CID 23018841) is 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cccs2)n(Cc2csc(-c3ccc(Cl)s3)n2)n1.
What is the InChIKey of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
The InChIKey is UTIMFJXYQLGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2S3/c17-14-4-3-13(25-14)15-18-9(8-24-15)7-20-11(12-2-1-5-23-12)6-10(19-20)16(21)22/h1-6,8H,7H2,(H,21,22).
What are the key properties of 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid?
1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid has a molecular weight of 407.93 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]methyl]-5-thiophen-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 23018841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).