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

C20H18FN3O3S — CID 155431900

IUPAC1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS1(=O)=NC(=O)c2c(F)cccc21
InChIInChI=1S/C20H18FN3O3S/c21-15-8-3-9-16-17(15)19(25)23-28(16,27)24-20(26)22-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,23,24,25,26,27)
InChIKeyNIQZQHSPYDQHNO-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.52
Rot. Bonds2

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

1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155431900) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155431900
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS1(=O)=NC(=O)c2c(F)cccc21
InChIInChI=1S/C20H18FN3O3S/c21-15-8-3-9-16-17(15)19(25)23-28(16,27)24-20(26)22-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,23,24,25,26,27)
InChIKeyNIQZQHSPYDQHNO-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-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155431900) is 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS1(=O)=NC(=O)c2c(F)cccc21.
What is the InChIKey of 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is NIQZQHSPYDQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c21-15-8-3-9-16-17(15)19(25)23-28(16,27)24-20(26)22-18-13-6-1-4-11(13)10-12-5-2-7-14(12)18/h3,8-10H,1-2,4-7H2,(H2,22,23,24,25,26,27).
What are the key properties of 1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(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-(4-fluoro-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155431900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).