1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H18FN3O3S — CID 155432131

IUPAC1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS1(=O)=NC(=O)c2ccccc21
InChIInChI=1S/C20H18FN3O3S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)22-20(26)24-28(27)16-10-2-1-5-15(16)19(25)23-28/h1-2,5,10H,3-4,6-9H2,(H2,22,23,24,25,26,27)
InChIKeyFLYSHGXUGBWWBE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.52
Rot. Bonds2

About 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155432131) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155432131
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS1(=O)=NC(=O)c2ccccc21
InChIInChI=1S/C20H18FN3O3S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)22-20(26)24-28(27)16-10-2-1-5-15(16)19(25)23-28/h1-2,5,10H,3-4,6-9H2,(H2,22,23,24,25,26,27)
InChIKeyFLYSHGXUGBWWBE-UHFFFAOYSA-N
XLogP3.52
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155432131) is 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(c(F)c3c1CCC3)CCC2)NS1(=O)=NC(=O)c2ccccc21.
What is the InChIKey of 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FLYSHGXUGBWWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-17-11-6-3-8-13(11)18(14-9-4-7-12(14)17)22-20(26)24-28(27)16-10-2-1-5-15(16)19(25)23-28/h1-2,5,10H,3-4,6-9H2,(H2,22,23,24,25,26,27).
What are the key properties of 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 399.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-1,2-benzothiazol-1-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155432131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).