2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C15H16N2O3S2 — CID 99605644

IUPAC2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Sc1ccccc1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H16N2O3S2/c1-9(2)22-12-6-4-3-5-10(12)14(18)16-7-13-17-11(8-21-13)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyDPLTYZCCFXCZRE-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.27
Rot. Bonds6

About 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 99605644) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID99605644
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Sc1ccccc1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C15H16N2O3S2/c1-9(2)22-12-6-4-3-5-10(12)14(18)16-7-13-17-11(8-21-13)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyDPLTYZCCFXCZRE-UHFFFAOYSA-N
XLogP3.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2-propan-2-ylsulfonylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244990
2-[[(2-hydroxy-3-methoxybenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381219
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(1-phenylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379173
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(2,5-dichlorobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379482
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(3-methylfuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379894
2-[[(4-propan-2-ylsulfonylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244921

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 99605644) is 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(C)Sc1ccccc1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DPLTYZCCFXCZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-9(2)22-12-6-4-3-5-10(12)14(18)16-7-13-17-11(8-21-13)15(19)20/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-propan-2-ylsulfanylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 99605644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).