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

C20H18BrN3O3S — CID 155431884

IUPAC1-(5-bromo-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)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrN3O3S/c21-13-7-8-17-16(10-13)19(25)23-28(17,27)24-20(26)22-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,23,24,25,26,27)
InChIKeyPMRHZHFNZGPKFP-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.14
Rot. Bonds2

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

1-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155431884) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-(5-bromo-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-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155431884
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name1-(5-bromo-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)c2cc(Br)ccc21
InChIInChI=1S/C20H18BrN3O3S/c21-13-7-8-17-16(10-13)19(25)23-28(17,27)24-20(26)22-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,23,24,25,26,27)
InChIKeyPMRHZHFNZGPKFP-UHFFFAOYSA-N
XLogP4.14
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-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-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155431884) is 1-(5-bromo-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-(5-bromo-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-(5-bromo-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)c2cc(Br)ccc21.
What is the InChIKey of 1-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is PMRHZHFNZGPKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c21-13-7-8-17-16(10-13)19(25)23-28(17,27)24-20(26)22-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,22,23,24,25,26,27).
What are the key properties of 1-(5-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(5-bromo-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 460.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-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 155431884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).