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

C15H15ClN2O3S2 — CID 120693085

IUPAC(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C15H15ClN2O3S2/c1-2-3-4-10(15(20)21)18-13(19)7-9-8-22-14(17-9)11-5-6-12(16)23-11/h2-3,5-6,8,10H,4,7H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyLIFVZQJHSXQECX-NSCUHMNNSA-N
MW370.88 g/mol
LogP3.60
Rot. Bonds7

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

(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid (PubChem CID 120693085) has the molecular formula C15H15ClN2O3S2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
PubChem CID120693085
Molecular FormulaC15H15ClN2O3S2
Molecular Weight370.88 g/mol
Exact Mass370.02
IUPAC Name(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O
InChIInChI=1S/C15H15ClN2O3S2/c1-2-3-4-10(15(20)21)18-13(19)7-9-8-22-14(17-9)11-5-6-12(16)23-11/h2-3,5-6,8,10H,4,7H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyLIFVZQJHSXQECX-NSCUHMNNSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic 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
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylbutanoic acid
CID 119198929
4-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylpentanoic acid
CID 119203701
2-[[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]methyl]-4-methylpentanoic acid
CID 119252744
2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]-methylamino]acetic acid
CID 119137122
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)ethyl]acetamide
CID 119509433
N-(3-aminobutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119499585
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-thiazole-4-carbonyl]amino]butanoic acid
CID 119223531
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
CID 62366878
2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide
CID 86841367
N-(2-amino-2-ethylbutyl)-2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119643841

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid (CID 120693085) is (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)Cc1csc(-c2ccc(Cl)s2)n1)C(=O)O.
What is the InChIKey of (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid?
The InChIKey is LIFVZQJHSXQECX-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H15ClN2O3S2/c1-2-3-4-10(15(20)21)18-13(19)7-9-8-22-14(17-9)11-5-6-12(16)23-11/h2-3,5-6,8,10H,4,7H2,1H3,(H,18,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid has a molecular weight of 370.88 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[2-(5-chlorothiophen-2-yl)-1,3-thiazol-4-yl]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).