3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide

C15H16ClN3O2S — CID 131843506

IUPAC3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)N(C)C
InChIInChI=1S/C15H16ClN3O2S/c1-10-9-22-15(19(10)8-13(20)18(2)3)17-14(21)11-5-4-6-12(16)7-11/h4-7,9H,8H2,1-3H3/b17-15-
InChIKeyYPPQKGWAIHIHEA-ICFOKQHNSA-N
MW337.83 g/mol
LogP2.34
Rot. Bonds3

About 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide

3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 131843506) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID131843506
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)N(C)C
InChIInChI=1S/C15H16ClN3O2S/c1-10-9-22-15(19(10)8-13(20)18(2)3)17-14(21)11-5-4-6-12(16)7-11/h4-7,9H,8H2,1-3H3/b17-15-
InChIKeyYPPQKGWAIHIHEA-ICFOKQHNSA-N
XLogP2.34
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide
CID 51067230
5-[[2-(3-chlorobenzoyl)imino-4-methyl-1,3-thiazol-3-yl]methyl]-N-cyclopropylfuran-2-carboxamide
CID 46137217
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652
ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
ethyl 2-[2-(3-chlorobenzoyl)iminobenzo[g][1,3]benzothiazol-3-yl]acetate
CID 41203653
3-chloro-N-[3-[2-(ethylamino)-2-oxoethyl]-1,3-thiazol-2-ylidene]benzamide
CID 51067241
2-[7-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461421
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
ethyl 2-[2-(3-bromobenzoyl)imino-6-chloro-1,3-benzothiazol-3-yl]acetate
CID 3497142
3-chloro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885113
2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
CID 71536727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide (CID 131843506) is 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide is Cc1cs/c(=N\C(=O)c2cccc(Cl)c2)n1CC(=O)N(C)C.
What is the InChIKey of 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is YPPQKGWAIHIHEA-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-10-9-22-15(19(10)8-13(20)18(2)3)17-14(21)11-5-4-6-12(16)7-11/h4-7,9H,8H2,1-3H3/b17-15-.
What are the key properties of 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide?
3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 337.83 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 131843506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).