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

C11H10ClN3O4S — CID 77113688

IUPAC3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1c(Cl)nc2sccn12)NCC(O)C(=O)O
InChIInChI=1S/C11H10ClN3O4S/c12-9-6(15-3-4-20-11(15)14-9)1-2-8(17)13-5-7(16)10(18)19/h1-4,7,16H,5H2,(H,13,17)(H,18,19)
InChIKeyWQGVPBSSFZKMMG-UHFFFAOYSA-N
MW315.74 g/mol
LogP0.62
Rot. Bonds5

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

3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid (PubChem CID 77113688) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
PubChem CID77113688
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
SMILESO=C(C=Cc1c(Cl)nc2sccn12)NCC(O)C(=O)O
InChIInChI=1S/C11H10ClN3O4S/c12-9-6(15-3-4-20-11(15)14-9)1-2-8(17)13-5-7(16)10(18)19/h1-4,7,16H,5H2,(H,13,17)(H,18,19)
InChIKeyWQGVPBSSFZKMMG-UHFFFAOYSA-N
XLogP0.62
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 50.62
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-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
CID 77061185
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61244376
(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-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103877078
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 32983057
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628070
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861432
(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 94187219
(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-[(3-methyloxetan-3-yl)methyl]prop-2-enamide
CID 78956684

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid (CID 77113688) is 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid is O=C(C=Cc1c(Cl)nc2sccn12)NCC(O)C(=O)O.
What is the InChIKey of 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid?
The InChIKey is WQGVPBSSFZKMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c12-9-6(15-3-4-20-11(15)14-9)1-2-8(17)13-5-7(16)10(18)19/h1-4,7,16H,5H2,(H,13,17)(H,18,19).
What are the key properties of 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid?
3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid has a molecular weight of 315.74 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 77113688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).