(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid

C9H4ClN3O2S — CID 43132250

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C9H4ClN3O2S/c10-7-6(3-5(4-11)8(14)15)13-1-2-16-9(13)12-7/h1-3H,(H,14,15)/b5-3+
InChIKeyGCUSUDSQZGHTPG-HWKANZROSA-N
MW253.67 g/mol
LogP2.04
Rot. Bonds2

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid (PubChem CID 43132250) has the molecular formula C9H4ClN3O2S and a molecular weight of 253.67 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
PubChem CID43132250
Molecular FormulaC9H4ClN3O2S
Molecular Weight253.67 g/mol
Exact Mass252.97
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1c(Cl)nc2sccn12)C(=O)O
InChIInChI=1S/C9H4ClN3O2S/c10-7-6(3-5(4-11)8(14)15)13-1-2-16-9(13)12-7/h1-3H,(H,14,15)/b5-3+
InChIKeyGCUSUDSQZGHTPG-HWKANZROSA-N
XLogP2.04
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.67
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
CID 43244886
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 8861671
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8862163
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-methylprop-2-enal
CID 79330598
6-chloro-5-(2-nitrobut-1-enyl)imidazo[2,1-b][1,3]thiazole
CID 76912976
2-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-3-methylbutan-1-ol
CID 79334066
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)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 8863135
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
CID 9038448
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
CID 36676334
2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61244376

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid (CID 43132250) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid is N#C/C(=C\c1c(Cl)nc2sccn12)C(=O)O.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is GCUSUDSQZGHTPG-HWKANZROSA-N. The full InChI is InChI=1S/C9H4ClN3O2S/c10-7-6(3-5(4-11)8(14)15)13-1-2-16-9(13)12-7/h1-3H,(H,14,15)/b5-3+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 253.67 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 43132250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).