2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid

C13H14ClN3O3S — CID 77061185

IUPAC2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-2-8(12(19)20)7-15-10(18)4-3-9-11(14)16-13-17(9)5-6-21-13/h3-6,8H,2,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyVPJDERUWASQJPL-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.29
Rot. Bonds6

About 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid

2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid (PubChem CID 77061185) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
PubChem CID77061185
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)C=Cc1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C13H14ClN3O3S/c1-2-8(12(19)20)7-15-10(18)4-3-9-11(14)16-13-17(9)5-6-21-13/h3-6,8H,2,7H2,1H3,(H,15,18)(H,19,20)
InChIKeyVPJDERUWASQJPL-UHFFFAOYSA-N
XLogP2.29
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid (CID 77061185) is 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid is CCC(CNC(=O)C=Cc1c(Cl)nc2sccn12)C(=O)O.
What is the InChIKey of 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid?
The InChIKey is VPJDERUWASQJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-2-8(12(19)20)7-15-10(18)4-3-9-11(14)16-13-17(9)5-6-21-13/h3-6,8H,2,7H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid?
2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid has a molecular weight of 327.79 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid is sourced from PubChem (CID 77061185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).