2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid

C14H15ClN2O3S2 — CID 119198929

IUPAC2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C14H15ClN2O3S2/c1-3-14(2,13(19)20)17-11(18)6-8-7-21-12(16-8)9-4-5-10(15)22-9/h4-5,7H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPEFOAHWSJLOWRG-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.44
Rot. Bonds6

About 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid

2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid (PubChem CID 119198929) has the molecular formula C14H15ClN2O3S2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
PubChem CID119198929
Molecular FormulaC14H15ClN2O3S2
Molecular Weight358.87 g/mol
Exact Mass358.02
IUPAC Name2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C14H15ClN2O3S2/c1-3-14(2,13(19)20)17-11(18)6-8-7-21-12(16-8)9-4-5-10(15)22-9/h4-5,7H,3,6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPEFOAHWSJLOWRG-UHFFFAOYSA-N
XLogP3.44
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylpropanoic acid
CID 119187381
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701
N-(2-amino-2-ethylbutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119643841
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide
CID 119509433
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide;dihydrochloride
CID 119509432
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 86841367
2-[[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252744
N-(3-aminobutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499585
(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
CID 120693085
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62366878
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119137122
N-[1-(aminomethyl)cyclopentyl]-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide
CID 119568399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid (CID 119198929) is 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid?
The InChIKey is PEFOAHWSJLOWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S2/c1-3-14(2,13(19)20)17-11(18)6-8-7-21-12(16-8)9-4-5-10(15)22-9/h4-5,7H,3,6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid?
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid has a molecular weight of 358.87 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119198929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).