ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid

C15H19NO2S — CID 143933440

IUPACethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC.Cc1nc(CCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C13H13NO2S.C2H6/c1-9-14-11(12(17-9)13(15)16)8-7-10-5-3-2-4-6-10;1-2/h2-6H,7-8H2,1H3,(H,15,16);1-2H3
InChIKeyDNOFSIGVZZCXMK-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.96
Rot. Bonds4

About ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid

ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 143933440) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Nameethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID143933440
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Nameethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC.Cc1nc(CCc2ccccc2)c(C(=O)O)s1
InChIInChI=1S/C13H13NO2S.C2H6/c1-9-14-11(12(17-9)13(15)16)8-7-10-5-3-2-4-6-10;1-2/h2-6H,7-8H2,1H3,(H,15,16);1-2H3
InChIKeyDNOFSIGVZZCXMK-UHFFFAOYSA-N
XLogP3.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 22003636
ethane;2-methyl-4-[(4-phenylphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 143933503
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
4-(2-phenylethyl)-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 94970731
4-[2-(4-methylphenyl)ethyl]-2-pyridin-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227065
4-[(3-methoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82485941
4-ethyl-2-methyl-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 155970335
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885553
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
4-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919717
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid (CID 143933440) is ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid is CC.Cc1nc(CCc2ccccc2)c(C(=O)O)s1.
What is the InChIKey of ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DNOFSIGVZZCXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S.C2H6/c1-9-14-11(12(17-9)13(15)16)8-7-10-5-3-2-4-6-10;1-2/h2-6H,7-8H2,1H3,(H,15,16);1-2H3.
What are the key properties of ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid?
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 143933440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).