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

C21H20N2O4S — CID 162757112

IUPAC4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-13-19(28-18(22-13)12-27-21(26)23(2)3)17-6-4-5-16(11-17)14-7-9-15(10-8-14)20(24)25/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyOIWUYXFHTXZMTM-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.68
Rot. Bonds5

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

4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757112) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757112
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-13-19(28-18(22-13)12-27-21(26)23(2)3)17-6-4-5-16(11-17)14-7-9-15(10-8-14)20(24)25/h4-11H,12H2,1-3H3,(H,24,25)
InChIKeyOIWUYXFHTXZMTM-UHFFFAOYSA-N
XLogP4.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757112) is 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(COC(=O)N(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is OIWUYXFHTXZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-19(28-18(22-13)12-27-21(26)23(2)3)17-6-4-5-16(11-17)14-7-9-15(10-8-14)20(24)25/h4-11H,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylcarbamoyloxymethyl)-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).