2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C16H15ClN2O2S — CID 46897186

IUPAC2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C16H15ClN2O2S/c1-8(2)19-7-12(17)11-6-10(4-5-13(11)19)15-18-9(3)14(22-15)16(20)21/h4-8H,1-3H3,(H,20,21)
InChIKeyJKQWSPYIDFNGGJ-UHFFFAOYSA-N
MW334.83 g/mol
LogP5.01
Rot. Bonds3

About 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46897186) has the molecular formula C16H15ClN2O2S and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46897186
Molecular FormulaC16H15ClN2O2S
Molecular Weight334.83 g/mol
Exact Mass334.05
IUPAC Name2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(Cl)cn3C(C)C)sc1C(=O)O
InChIInChI=1S/C16H15ClN2O2S/c1-8(2)19-7-12(17)11-6-10(4-5-13(11)19)15-18-9(3)14(22-15)16(20)21/h4-8H,1-3H3,(H,20,21)
InChIKeyJKQWSPYIDFNGGJ-UHFFFAOYSA-N
XLogP5.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46897186) is 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(Cl)cn3C(C)C)sc1C(=O)O.
What is the InChIKey of 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JKQWSPYIDFNGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2S/c1-8(2)19-7-12(17)11-6-10(4-5-13(11)19)15-18-9(3)14(22-15)16(20)21/h4-8H,1-3H3,(H,20,21).
What are the key properties of 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 334.83 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).