4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C20H19N3O4S — CID 162757109

IUPAC4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H19N3O4S/c1-12-18(28-17(21-12)11-27-20(26)23(2)3)16-6-4-5-15(22-16)13-7-9-14(10-8-13)19(24)25/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyKAOWPMHLLDHSPL-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.08
Rot. Bonds5

About 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757109) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757109
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H19N3O4S/c1-12-18(28-17(21-12)11-27-20(26)23(2)3)16-6-4-5-15(22-16)13-7-9-14(10-8-13)19(24)25/h4-10H,11H2,1-3H3,(H,24,25)
InChIKeyKAOWPMHLLDHSPL-UHFFFAOYSA-N
XLogP4.08
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-(7-Phenylheptanoyl)thiazol-5-yl)-picolinic Acid
CID 24950523
4-[8-[(2-Methyl-4-phenyl-1,3-thiazol-5-yl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
CID 68093273
4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]benzoic acid
CID 118709524
US20230348450, Example 277
CID 162757069
US20230348450, Example 67
CID 162757112
US20230348450, Example 287
CID 162757195
US20230348450, Example 55
CID 162757265
US20230348450, Example 270
CID 162757030
US20230348450, Example 62
CID 162757110
4-{2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazol-4-yl}benzoic Acid
CID 22049684
4-[2-[acetyl-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 87294290
4-[6-[2-[[(1E,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienoxy]methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
CID 162757379

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757109) is 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is KAOWPMHLLDHSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-18(28-17(21-12)11-27-20(26)23(2)3)16-6-4-5-15(22-16)13-7-9-14(10-8-13)19(24)25/h4-10H,11H2,1-3H3,(H,24,25).
What are the key properties of 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 397.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).