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

C21H20FN3O3S — CID 155432080

IUPAC3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea
SMILESCN(C(=O)NS1(=O)=NC(=O)c2ccccc21)c1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C21H20FN3O3S/c1-25(19-14-9-4-7-12(14)18(22)13-8-5-10-15(13)19)21(27)24-29(28)17-11-3-2-6-16(17)20(26)23-29/h2-3,6,11H,4-5,7-10H2,1H3,(H,23,24,26,27,28)
InChIKeyUTEVBJGSNSBDBC-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.54
Rot. Bonds2

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

3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea (PubChem CID 155432080) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea
PubChem CID155432080
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea
SMILESCN(C(=O)NS1(=O)=NC(=O)c2ccccc21)c1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C21H20FN3O3S/c1-25(19-14-9-4-7-12(14)18(22)13-8-5-10-15(13)19)21(27)24-29(28)17-11-3-2-6-16(17)20(26)23-29/h2-3,6,11H,4-5,7-10H2,1H3,(H,23,24,26,27,28)
InChIKeyUTEVBJGSNSBDBC-UHFFFAOYSA-N
XLogP3.54
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea?
The IUPAC name of 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea (CID 155432080) is 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea.
What is the SMILES notation for 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea?
The canonical SMILES for 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea is CN(C(=O)NS1(=O)=NC(=O)c2ccccc21)c1c2c(c(F)c3c1CCC3)CCC2.
What is the InChIKey of 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea?
The InChIKey is UTEVBJGSNSBDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-25(19-14-9-4-7-12(14)18(22)13-8-5-10-15(13)19)21(27)24-29(28)17-11-3-2-6-16(17)20(26)23-29/h2-3,6,11H,4-5,7-10H2,1H3,(H,23,24,26,27,28).
What are the key properties of 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea?
3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea has a molecular weight of 413.47 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-1,2-benzothiazol-1-yl)-1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-methylurea is sourced from PubChem (CID 155432080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).