1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea

C24H17F3N4O2S — CID 167463883

IUPAC1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)CS2)Nc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H17F3N4O2S/c25-14-1-3-19-18(8-14)20(10-28-19)30-24(33)29-17-2-4-22-21(9-17)31(23(32)12-34-22)11-13-5-15(26)7-16(27)6-13/h1-10,28H,11-12H2,(H2,29,30,33)
InChIKeyRNGPTCLTFCTSOE-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.87
Rot. Bonds4

About 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea

1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea (PubChem CID 167463883) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea
PubChem CID167463883
Molecular FormulaC24H17F3N4O2S
Molecular Weight482.49 g/mol
Exact Mass482.10
IUPAC Name1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea
SMILESO=C(Nc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)CS2)Nc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C24H17F3N4O2S/c25-14-1-3-19-18(8-14)20(10-28-19)30-24(33)29-17-2-4-22-21(9-17)31(23(32)12-34-22)11-13-5-15(26)7-16(27)6-13/h1-10,28H,11-12H2,(H2,29,30,33)
InChIKeyRNGPTCLTFCTSOE-UHFFFAOYSA-N
XLogP5.87
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
CID 156871891
1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-[5-(1,2-oxazol-4-yl)-1H-indol-3-yl]urea
CID 167463890
4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylate
CID 3339809
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92667887
(5-fluoro-1H-indol-3-yl)urea
CID 167168212
methyl 4-[(3,5-difluorophenyl)methyl]-3-oxopyrido[3,2-b][1,4]thiazine-6-carboxylate
CID 142502417
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-[(4-fluorophenyl)methyl]-N-(2-methoxy-5-methylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5065782
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308
1-(1-benzyl-3,4-dimethyl-2-oxo-4H-quinazolin-7-yl)-3-(1H-indol-3-yl)urea
CID 175586403
1-[6-(4,4-difluoropiperidin-1-yl)-5-ethyl-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574918
1-[5-chloro-6-(4,4-difluoropiperidin-1-yl)-3-pyridinyl]-3-(5-fluoro-1H-indol-3-yl)urea
CID 156574509

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea?
The IUPAC name of 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea (CID 167463883) is 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea.
What is the SMILES notation for 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea?
The canonical SMILES for 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea is O=C(Nc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)C(=O)CS2)Nc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea?
The InChIKey is RNGPTCLTFCTSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c25-14-1-3-19-18(8-14)20(10-28-19)30-24(33)29-17-2-4-22-21(9-17)31(23(32)12-34-22)11-13-5-15(26)7-16(27)6-13/h1-10,28H,11-12H2,(H2,29,30,33).
What are the key properties of 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea?
1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea has a molecular weight of 482.49 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-difluorophenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-(5-fluoro-1H-indol-3-yl)urea is sourced from PubChem (CID 167463883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).