2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H17ClN2O2S — CID 46896284

IUPAC2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(Cl)c3[nH]c(CC(C)C)cc3c2)sc1C(=O)O
InChIInChI=1S/C17H17ClN2O2S/c1-8(2)4-12-6-10-5-11(7-13(18)14(10)20-12)16-19-9(3)15(23-16)17(21)22/h5-8,20H,4H2,1-3H3,(H,21,22)
InChIKeyDTZUOTSPRGFOMV-UHFFFAOYSA-N
MW348.86 g/mol
LogP5.15
Rot. Bonds4

About 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896284) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896284
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(Cl)c3[nH]c(CC(C)C)cc3c2)sc1C(=O)O
InChIInChI=1S/C17H17ClN2O2S/c1-8(2)4-12-6-10-5-11(7-13(18)14(10)20-12)16-19-9(3)15(23-16)17(21)22/h5-8,20H,4H2,1-3H3,(H,21,22)
InChIKeyDTZUOTSPRGFOMV-UHFFFAOYSA-N
XLogP5.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.86
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-(3-amino-4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 82545832
2-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965127
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 94805015
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid;methanamine
CID 54588797
2-(3-chloro-1-ethylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70221922
2-(3-chloro-4-methylphenyl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 106817947
2-[2-(3,4-dichlorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 81492328
2,4-bis(3,4,5-trichlorophenyl)-1,3-thiazole-5-carboxylic acid
CID 134617786

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896284) is 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(Cl)c3[nH]c(CC(C)C)cc3c2)sc1C(=O)O.
What is the InChIKey of 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DTZUOTSPRGFOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-8(2)4-12-6-10-5-11(7-13(18)14(10)20-12)16-19-9(3)15(23-16)17(21)22/h5-8,20H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 348.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(2-methylpropyl)-1H-indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).