1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

C18H17N3O3S — CID 3243309

IUPAC1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIInChI=1S/C18H17N3O3S/c1-11(22)12-4-3-5-13(8-12)19-18(24)20-14-6-7-16-15(9-14)21(2)17(23)10-25-16/h3-9H,10H2,1-2H3,(H2,19,20,24)
InChIKeyZSRPEEYREFVUTQ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.60
Rot. Bonds3

About 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea

1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (PubChem CID 3243309) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
PubChem CID3243309
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
InChIInChI=1S/C18H17N3O3S/c1-11(22)12-4-3-5-13(8-12)19-18(24)20-14-6-7-16-15(9-14)21(2)17(23)10-25-16/h3-9H,10H2,1-2H3,(H2,19,20,24)
InChIKeyZSRPEEYREFVUTQ-UHFFFAOYSA-N
XLogP3.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
1-[2-(3-Aminopropyl)-3-methyl-1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-[4-(methylsulfanyl)phenyl]urea
CID 60162822
6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 677722
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
N-cyclohexyl-4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3239253
4-methyl-N-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)piperazine-1-carboxamide
CID 4050101
1-(5-Methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 4050278
N-Cyclopropyl-4-[(3-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 4156786
4-benzyl-N-cyclopropyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 6622665
1-(4-Ethylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)urea
CID 9551332
4-[(4-Methylphenyl)methyl]-N-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 16010163

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (CID 3243309) is 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
The InChIKey is ZSRPEEYREFVUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11(22)12-4-3-5-13(8-12)19-18(24)20-14-6-7-16-15(9-14)21(2)17(23)10-25-16/h3-9H,10H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea?
1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea has a molecular weight of 355.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea is sourced from PubChem (CID 3243309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).