5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid

C19H22Cl2N2O4S — CID 121307761

IUPAC5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid
SMILESCCN(CC)C(=O)c1nc(C(=O)O)sc1-c1ccc(C(C)(O)CC)c(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N2O4S/c1-5-19(4,27)11-9-8-10(12(20)13(11)21)15-14(17(24)23(6-2)7-3)22-16(28-15)18(25)26/h8-9,27H,5-7H2,1-4H3,(H,25,26)
InChIKeyXFUPMFSSGVVEQI-UHFFFAOYSA-N
MW445.37 g/mol
LogP4.91
Rot. Bonds7

About 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid

5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 121307761) has the molecular formula C19H22Cl2N2O4S and a molecular weight of 445.37 g/mol. Its IUPAC name is 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid
PubChem CID121307761
Molecular FormulaC19H22Cl2N2O4S
Molecular Weight445.37 g/mol
Exact Mass444.07
IUPAC Name5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid
SMILESCCN(CC)C(=O)c1nc(C(=O)O)sc1-c1ccc(C(C)(O)CC)c(Cl)c1Cl
InChIInChI=1S/C19H22Cl2N2O4S/c1-5-19(4,27)11-9-8-10(12(20)13(11)21)15-14(17(24)23(6-2)7-3)22-16(28-15)18(25)26/h8-9,27H,5-7H2,1-4H3,(H,25,26)
InChIKeyXFUPMFSSGVVEQI-UHFFFAOYSA-N
XLogP4.91
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 121303265
4-N-cyclobutyl-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-N-(2-hydroxy-2-methylpropyl)-4-N-methyl-1,3-thiazole-2,4-dicarboxamide
CID 121307922
5-[2,3-dichloro-4-(propan-2-ylsulfamoyl)phenyl]-N,N-diethyl-2-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-1,3-thiazole-4-carboxamide
CID 121308286
5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)-N-(2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
CID 121303214
N-(2-cyano-2-methylpropyl)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-[(2S)-2-methylpiperidine-1-carbonyl]-1,3-thiazole-2-carboxamide
CID 121303266
3-chloro-N,N-diethyl-6-(methylamino)pyridine-2-carboxamide
CID 62173042
[5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-ethyl-1,3-thiazol-4-yl]-(4-fluoropiperidin-1-yl)methanone
CID 151086613
3-chloro-N-ethyl-6-(ethylamino)-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 62179575
5-[[2-(diethylamino)-2-oxoethyl]carbamoyl]thiophene-2-carboxylic acid
CID 115593699
1-(4-chlorophenyl)-N,N-diethyl-5-phenyl-1,2,4-triazole-3-carboxamide
CID 1211362
6-amino-3-chloro-N-ethyl-N-(2-methylpropyl)pyridine-2-carboxamide
CID 62153910
3-chloro-N-ethyl-6-(ethylamino)-N-(2-methylbutyl)pyridine-2-carboxamide
CID 79469760

Frequently Asked Questions

What is the IUPAC name of 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid (CID 121307761) is 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid is CCN(CC)C(=O)c1nc(C(=O)O)sc1-c1ccc(C(C)(O)CC)c(Cl)c1Cl.
What is the InChIKey of 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is XFUPMFSSGVVEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4S/c1-5-19(4,27)11-9-8-10(12(20)13(11)21)15-14(17(24)23(6-2)7-3)22-16(28-15)18(25)26/h8-9,27H,5-7H2,1-4H3,(H,25,26).
What are the key properties of 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid?
5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 445.37 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,3-dichloro-4-(2-hydroxybutan-2-yl)phenyl]-4-(diethylcarbamoyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 121307761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).