1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide

C17H23N3O3S2 — CID 25270457

IUPAC1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H23N3O3S2/c1-6-20-12(2)16(13(3)21)24-17(20)18-15-9-7-14(8-10-15)11-25(22,23)19(4)5/h7-10H,6,11H2,1-5H3/b18-17+
InChIKeyQXYBYCQQGRTFGB-ISLYRVAYSA-N
MW381.52 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide

1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide (PubChem CID 25270457) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
PubChem CID25270457
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide
SMILESCCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C17H23N3O3S2/c1-6-20-12(2)16(13(3)21)24-17(20)18-15-9-7-14(8-10-15)11-25(22,23)19(4)5/h7-10H,6,11H2,1-5H3/b18-17+
InChIKeyQXYBYCQQGRTFGB-ISLYRVAYSA-N
XLogP2.70
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N~6~-(3-fluoro-4-methylphenyl)-2,3,7-trimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 16019446
7-methyl-N-(4-methylphenyl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 22432219
5-keto-3,7-dimethyl-N-[4-(piperidinomethyl)phenyl]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 20098622
1-[2-(4-Ethylphenyl)imino-4-methyl-3-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]ethanone
CID 24952216
1-[3-Cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 24955761
1-[3-Ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 24955762
1-[3,4-Dimethyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
CID 24956846
1-[3-Ethyl-2-[3-fluoro-4-(trifluoromethyl)phenyl]imino-4-methyl-1,3-thiazol-5-yl]ethanone
CID 25266946
1-[3-Ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68835223
1-[3-Cyclopropyl-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone;hydrochloride
CID 68837193
(Z)-1-(3-(2-hydroxyethyl)-4-methyl-2-(p-tolylimino)-2,3-dihydrothiazol-5-yl)ethanone
CID 16955784
N-(3-fluoro-4-methylphenyl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-sulfonamide
CID 23004522

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide (CID 25270457) is 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide is CCn1c(C)c(C(C)=O)s/c1=N/c1ccc(CS(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide?
The InChIKey is QXYBYCQQGRTFGB-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-6-20-12(2)16(13(3)21)24-17(20)18-15-9-7-14(8-10-15)11-25(22,23)19(4)5/h7-10H,6,11H2,1-5H3/b18-17+.
What are the key properties of 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide?
1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide has a molecular weight of 381.52 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-acetyl-3-ethyl-4-methyl-1,3-thiazol-2-ylidene)amino]phenyl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 25270457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).