ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid

C17H22N2O4S — CID 144595105

IUPACethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)Nc1sc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C15H16N2O4S.C2H6/c1-15(2,3)21-14(20)17-12-10(13(18)19)16-11(22-12)9-7-5-4-6-8-9;1-2/h4-8H,1-3H3,(H,17,20)(H,18,19);1-2H3
InChIKeyACEANQOKYRKFQL-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.88
Rot. Bonds3

About ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid

ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid (PubChem CID 144595105) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
PubChem CID144595105
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
SMILESCC.CC(C)(C)OC(=O)Nc1sc(-c2ccccc2)nc1C(=O)O
InChIInChI=1S/C15H16N2O4S.C2H6/c1-15(2,3)21-14(20)17-12-10(13(18)19)16-11(22-12)9-7-5-4-6-8-9;1-2/h4-8H,1-3H3,(H,17,20)(H,18,19);1-2H3
InChIKeyACEANQOKYRKFQL-UHFFFAOYSA-N
XLogP4.88
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 58182197
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 123571753
tert-butyl N-[4-carbamoyl-2-(2-fluorophenyl)-1,3-thiazol-5-yl]carbamate
CID 141395789
2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid
CID 175912943
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyridin-3-ylthiophene-3-carboxylic acid
CID 59373450
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-imidazole-5-carboxylic acid
CID 58182168
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
[4-[5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenyl-1,3-thiazol-4-yl]phenyl]sulfamic acid
CID 175296382
6-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53229690

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid (CID 144595105) is ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid is CC.CC(C)(C)OC(=O)Nc1sc(-c2ccccc2)nc1C(=O)O.
What is the InChIKey of ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ACEANQOKYRKFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S.C2H6/c1-15(2,3)21-14(20)17-12-10(13(18)19)16-11(22-12)9-7-5-4-6-8-9;1-2/h4-8H,1-3H3,(H,17,20)(H,18,19);1-2H3.
What are the key properties of ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid?
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 144595105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).