2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C14H14ClN3O4S2 — CID 140957823

IUPAC2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cl)C(=O)CC(=O)NCc1nc(-c2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C14H14ClN3O4S2/c1-14(2,15)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22/h5-6H,3-4H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyWLZRNERDAVOHDF-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.56
Rot. Bonds7

About 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 140957823) has the molecular formula C14H14ClN3O4S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID140957823
Molecular FormulaC14H14ClN3O4S2
Molecular Weight387.87 g/mol
Exact Mass387.01
IUPAC Name2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(Cl)C(=O)CC(=O)NCc1nc(-c2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C14H14ClN3O4S2/c1-14(2,15)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22/h5-6H,3-4H2,1-2H3,(H,16,20)(H,21,22)
InChIKeyWLZRNERDAVOHDF-UHFFFAOYSA-N
XLogP2.56
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-Acetamidoethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 324009
2-[2-[[[3-(1-Aminocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 137442228
2-[2-[[[3-[1-[[(6S)-6-[[(2R)-2-acetamido-4-amino-4-oxobutanoyl]amino]-3-oxoheptanoyl]amino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452544
2-[2-[[[3-[1-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452569
2-[2-[[[4-Methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452590
2-[2-[[Methyl-[3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 137452597
2-[2-[[[3-(1-Chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957812
CID 140957818
CID 140957818
2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 140957819
2-[2-[[[3-(1-Methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
CID 149116845
Azane;bis[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[(4,4-dimethyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;sulfanylidene-[[[[(sulfanylidene-lambda4-sulfanylidene)-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfanylidene]-lambda4-sulfane;hydrochloride
CID 159779329
N-[[4-(4-acetyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]methyl]-3-(1-chlorocyclopropyl)-3-oxopropanamide;azane
CID 162112210

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 140957823) is 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(Cl)C(=O)CC(=O)NCc1nc(-c2nc(C(=O)O)cs2)cs1.
What is the InChIKey of 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WLZRNERDAVOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4S2/c1-14(2,15)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22/h5-6H,3-4H2,1-2H3,(H,16,20)(H,21,22).
What are the key properties of 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-chloro-4-methyl-3-oxopentanoyl)amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 140957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).