1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea

C24H20N4O2S — CID 156871891

IUPAC1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccccc12
InChIInChI=1S/C24H20N4O2S/c29-23-15-31-22-11-10-17(12-21(22)28(23)14-16-6-2-1-3-7-16)26-24(30)27-20-13-25-19-9-5-4-8-18(19)20/h1-13,25H,14-15H2,(H2,26,27,30)
InChIKeyAVKUNSIBJUSQEK-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.45
Rot. Bonds4

About 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea

1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea (PubChem CID 156871891) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea.

Molecular Properties

Compound Name1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
PubChem CID156871891
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccccc12
InChIInChI=1S/C24H20N4O2S/c29-23-15-31-22-11-10-17(12-21(22)28(23)14-16-6-2-1-3-7-16)26-24(30)27-20-13-25-19-9-5-4-8-18(19)20/h1-13,25H,14-15H2,(H2,26,27,30)
InChIKeyAVKUNSIBJUSQEK-UHFFFAOYSA-N
XLogP5.45
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-3-ylsulfonyl)ethanone
CID 2053096
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(1H-indol-3-ylsulfanyl)ethanone
CID 3356385
1-[4-(1H-indole-7-sulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611120
N-(3-indol-1-ylpropyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 17401066
N,N-dibenzyl-2-(1H-indol-3-ylsulfanyl)acetamide
CID 164625229
4-{2-[4-(5-Fluoro-1H-indol-3-ylmethyl)-piperidin-1-yl]-ethyl}-4H-benzo[1,4]thiazin-3-one
CID 44300228
N-(1,3-benzothiazol-7-yl)-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 145983161
N-(1,3-benzothiazol-5-yl)-4-(1H-indol-4-yl)piperazine-1-carboxamide
CID 145985000
N-[(2-fluorophenyl)methyl]-2-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-2H-1,3-benzothiazol-3-yl]acetamide
CID 172654930
1-[3-(quinolin-8-ylsulfanyl)propyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 4749963
N-(1H-indol-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 7616027
1-(2-((1H-indol-3-yl)thio)ethyl)-3-(1-methyl-1H-indol-3-yl)urea
CID 18582332

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea?
The IUPAC name of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea (CID 156871891) is 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea.
What is the SMILES notation for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea?
The canonical SMILES for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea is O=C(Nc1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2)Nc1c[nH]c2ccccc12.
What is the InChIKey of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea?
The InChIKey is AVKUNSIBJUSQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c29-23-15-31-22-11-10-17(12-21(22)28(23)14-16-6-2-1-3-7-16)26-24(30)27-20-13-25-19-9-5-4-8-18(19)20/h1-13,25H,14-15H2,(H2,26,27,30).
What are the key properties of 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea?
1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea has a molecular weight of 428.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea is sourced from PubChem (CID 156871891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).