2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde

C9H7ClN2OS — CID 155717649

IUPAC2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESC=N/C=C(\C(=C)Cl)c1ncc(C=O)s1
InChIInChI=1S/C9H7ClN2OS/c1-6(10)8(4-11-2)9-12-3-7(5-13)14-9/h3-5H,1-2H2/b8-4+
InChIKeyPKDCRNBFPJRUSZ-XBXARRHUSA-N
MW226.69 g/mol
LogP2.75
Rot. Bonds4

About 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde

2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 155717649) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde
PubChem CID155717649
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde
SMILESC=N/C=C(\C(=C)Cl)c1ncc(C=O)s1
InChIInChI=1S/C9H7ClN2OS/c1-6(10)8(4-11-2)9-12-3-7(5-13)14-9/h3-5H,1-2H2/b8-4+
InChIKeyPKDCRNBFPJRUSZ-XBXARRHUSA-N
XLogP2.75
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-formyl-1,3-thiazole-2-carboxylic acid
CID 82415952
2-(5-chlorohexa-2,4-dien-2-yl)-1,3-thiazole-5-carbaldehyde
CID 123144129
2-methylsulfanyl-1,3-thiazole-5-carbaldehyde
CID 45084000
2-[(1S,2R)-2-methylcyclopropyl]-1,3-thiazole-5-carbaldehyde
CID 96839529
2-(5-bromo-1,3-thiazol-2-yl)-1,3-thiazole-5-carbaldehyde
CID 146635967
5-formyl-N-[3-[3-[(5-formyl-1-methylpyrazole-3-carbonyl)amino]-2-methylphenyl]-2-methylphenyl]-1,3-thiazole-2-carboxamide
CID 134282248
2-(2,5-dichlorothiophen-3-yl)-1,3-thiazole-5-carbaldehyde
CID 130655979
4-chloro-N-(5-formyl-1,3-thiazol-2-yl)benzamide
CID 71423986
(5-formyl-1,3-thiazol-2-yl)methyl 2,2-dimethylpropanoate
CID 134318866
1-[5-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]ethanone;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-carbaldehyde
CID 172949720
2-(ethylamino)-1,3-thiazole-5-carbaldehyde
CID 82416119
2-(4-bromo-2,3-dihydroindole-1-carbonyl)-1,3-thiazole-5-carbaldehyde
CID 175219052

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde (CID 155717649) is 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde is C=N/C=C(\C(=C)Cl)c1ncc(C=O)s1.
What is the InChIKey of 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is PKDCRNBFPJRUSZ-XBXARRHUSA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-6(10)8(4-11-2)9-12-3-7(5-13)14-9/h3-5H,1-2H2/b8-4+.
What are the key properties of 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde?
2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 226.69 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3-chloro-1-(methylideneamino)buta-1,3-dien-2-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 155717649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).