(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

C17H13ClN4OS — CID 8861671

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1c(Cl)nc2sccn12)c1ccccc1
InChIInChI=1S/C17H13ClN4OS/c1-11(12-5-3-2-4-6-12)20-16(23)13(10-19)9-14-15(18)21-17-22(14)7-8-24-17/h2-9,11H,1H3,(H,20,23)/b13-9+/t11-/m1/s1
InChIKeyYBTYKNOGDNLTFA-VSXLWIIGSA-N
MW356.84 g/mol
LogP3.83
Rot. Bonds4

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (PubChem CID 8861671) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
PubChem CID8861671
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1c(Cl)nc2sccn12)c1ccccc1
InChIInChI=1S/C17H13ClN4OS/c1-11(12-5-3-2-4-6-12)20-16(23)13(10-19)9-14-15(18)21-17-22(14)7-8-24-17/h2-9,11H,1H3,(H,20,23)/b13-9+/t11-/m1/s1
InChIKeyYBTYKNOGDNLTFA-VSXLWIIGSA-N
XLogP3.83
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 53.83
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)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 43000969
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyanoprop-2-enoic acid
CID 43132250
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 8862163
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-N-[(1R)-1-phenylethyl]-3-thiophen-3-ylprop-2-enamide
CID 94841504
(Z)-2-cyano-3-(5-methylthiophen-2-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384793
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990023
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(E)-2-cyano-3-(4-cyanophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 18775922
(E)-2-cyano-3-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoic acid
CID 43244886

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide (CID 8861671) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C/c1c(Cl)nc2sccn12)c1ccccc1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
The InChIKey is YBTYKNOGDNLTFA-VSXLWIIGSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-11(12-5-3-2-4-6-12)20-16(23)13(10-19)9-14-15(18)21-17-22(14)7-8-24-17/h2-9,11H,1H3,(H,20,23)/b13-9+/t11-/m1/s1.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide has a molecular weight of 356.84 g/mol, XLogP of 3.83, 4 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-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 8861671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).