2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid

C12H12ClN3O4S — CID 61244376

IUPAC2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
SMILESO=C(C=Cc1c(Cl)nc2sccn12)NC(CCO)C(=O)O
InChIInChI=1S/C12H12ClN3O4S/c13-10-8(16-4-6-21-12(16)15-10)1-2-9(18)14-7(3-5-17)11(19)20/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20)
InChIKeyYSCPNIJGJXRNHD-UHFFFAOYSA-N
MW329.77 g/mol
LogP1.01
Rot. Bonds6

About 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid

2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid (PubChem CID 61244376) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
PubChem CID61244376
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
SMILESO=C(C=Cc1c(Cl)nc2sccn12)NC(CCO)C(=O)O
InChIInChI=1S/C12H12ClN3O4S/c13-10-8(16-4-6-21-12(16)15-10)1-2-9(18)14-7(3-5-17)11(19)20/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20)
InChIKeyYSCPNIJGJXRNHD-UHFFFAOYSA-N
XLogP1.01
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 94187219
3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113688
2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
CID 77061185
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(1-cyclopropylethyl)prop-2-enamide
CID 47113826
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861432
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115409962
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946121
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-chlorophenyl)prop-2-enamide
CID 36678294
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 32979324
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
CID 81340429

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid (CID 61244376) is 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid is O=C(C=Cc1c(Cl)nc2sccn12)NC(CCO)C(=O)O.
What is the InChIKey of 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid?
The InChIKey is YSCPNIJGJXRNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c13-10-8(16-4-6-21-12(16)15-10)1-2-9(18)14-7(3-5-17)11(19)20/h1-2,4,6-7,17H,3,5H2,(H,14,18)(H,19,20).
What are the key properties of 2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid?
2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid has a molecular weight of 329.77 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).