(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone

C19H25ClN2OS — CID 24951427

IUPAC(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(Cl)ccc1N(C)C
InChIInChI=1S/C19H25ClN2OS/c1-6-7-10-22-13(2)14(3)24-19(22)12-18(23)16-11-15(20)8-9-17(16)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/b19-12-
InChIKeyGCJHUDKLXNMQSD-UNOMPAQXSA-N
MW364.94 g/mol
LogP5.53
Rot. Bonds6

About (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone

(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone (PubChem CID 24951427) has the molecular formula C19H25ClN2OS and a molecular weight of 364.94 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
PubChem CID24951427
Molecular FormulaC19H25ClN2OS
Molecular Weight364.94 g/mol
Exact Mass364.14
IUPAC Name(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone
SMILESCCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(Cl)ccc1N(C)C
InChIInChI=1S/C19H25ClN2OS/c1-6-7-10-22-13(2)14(3)24-19(22)12-18(23)16-11-15(20)8-9-17(16)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/b19-12-
InChIKeyGCJHUDKLXNMQSD-UNOMPAQXSA-N
XLogP5.53
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.94
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69188067
2-[3-butyl-4-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322444
2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)acetic acid
CID 69188816
(2Z)-2-[3-butyl-5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 87719624
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[4-(dimethylamino)pyridin-1-ium-1-yl]ethanone
CID 69322837
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-fluorophenyl)ethanone
CID 69321127
2-[3-butyl-5-(3-hydroxy-3-methylbut-1-ynyl)-4-methyl-1,3-thiazol-2-ylidene]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69322537
2-(3-butyl-4-tert-butyl-1,3-thiazol-2-ylidene)-1-(5-chloro-2-methoxyphenyl)ethanone
CID 69323133
(2Z)-2-(3-butyl-5-tert-butyl-4-methyl-1,3-thiazol-2-ylidene)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 24955353
(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,5-dichlorophenyl)ethanone
CID 24956780
(2Z)-2-(3-butyl-5-methyl-1,3,4-thiadiazol-2-ylidene)-1-(3,4-dichlorophenyl)ethanone
CID 24956779
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone?
The IUPAC name of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone (CID 24951427) is (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone?
The canonical SMILES for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone is CCCCN1C(C)=C(C)S/C1=C\C(=O)c1cc(Cl)ccc1N(C)C.
What is the InChIKey of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone?
The InChIKey is GCJHUDKLXNMQSD-UNOMPAQXSA-N. The full InChI is InChI=1S/C19H25ClN2OS/c1-6-7-10-22-13(2)14(3)24-19(22)12-18(23)16-11-15(20)8-9-17(16)21(4)5/h8-9,11-12H,6-7,10H2,1-5H3/b19-12-.
What are the key properties of (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone?
(2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone has a molecular weight of 364.94 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-4,5-dimethyl-1,3-thiazol-2-ylidene)-1-[5-chloro-2-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 24951427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).