3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide

C12H11ClN6OS — CID 77045816

IUPAC3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCN(Cc1ncn[nH]1)C(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C12H11ClN6OS/c1-18(6-9-14-7-15-17-9)10(20)3-2-8-11(13)16-12-19(8)4-5-21-12/h2-5,7H,6H2,1H3,(H,14,15,17)
InChIKeyUCLTYTWPXASZIA-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.84
Rot. Bonds4

About 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (PubChem CID 77045816) has the molecular formula C12H11ClN6OS and a molecular weight of 322.78 g/mol. Its IUPAC name is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
PubChem CID77045816
Molecular FormulaC12H11ClN6OS
Molecular Weight322.78 g/mol
Exact Mass322.04
IUPAC Name3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
SMILESCN(Cc1ncn[nH]1)C(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C12H11ClN6OS/c1-18(6-9-14-7-15-17-9)10(20)3-2-8-11(13)16-12-19(8)4-5-21-12/h2-5,7H,6H2,1H3,(H,14,15,17)
InChIKeyUCLTYTWPXASZIA-UHFFFAOYSA-N
XLogP1.84
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 36784453
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(2-methylpropyl)prop-2-enamide
CID 47163397
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylprop-2-enamide
CID 78768505
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylprop-2-enamide
CID 79291152
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[2-(diethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 39947749
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51143622
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
CID 36676334
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38274370
(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-cyclopropyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484172
(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 94187219
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide (CID 77045816) is 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is CN(Cc1ncn[nH]1)C(=O)C=Cc1c(Cl)nc2sccn12.
What is the InChIKey of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
The InChIKey is UCLTYTWPXASZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6OS/c1-18(6-9-14-7-15-17-9)10(20)3-2-8-11(13)16-12-19(8)4-5-21-12/h2-5,7H,6H2,1H3,(H,14,15,17).
What are the key properties of 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide?
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide has a molecular weight of 322.78 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide is sourced from PubChem (CID 77045816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).