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

C20H18BrN3O3S — CID 155432052

IUPAC1-(6-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)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrN3O3S/c21-13-7-8-16-17(10-13)28(27,23-19(16)25)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)
InChIKeyNHRDVSOURWXNNY-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.14
Rot. Bonds2

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

1-(6-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155432052) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is 1-(6-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-(6-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155432052
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name1-(6-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)c2ccc(Br)cc21
InChIInChI=1S/C20H18BrN3O3S/c21-13-7-8-16-17(10-13)28(27,23-19(16)25)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)
InChIKeyNHRDVSOURWXNNY-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

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

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Launch Full Analysis

Related Compounds

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
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-yl]urea
CID 155431885
1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155431887
1-(1,3-dioxo-[1,3]thiazolo[4,5-d][1,2]thiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166042455
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide
CID 167697978
2-(1,3-dioxothieno[2,3-d][1,2]thiazol-1-yl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 167620710
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 145139672
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
CID 175753214
CID 175753214
1-butan-2-ylsulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142529699
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-pyrimidin-5-ylsulfonylurea
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Frequently Asked Questions

What is the IUPAC name of 1-(6-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-(6-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155432052) is 1-(6-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-(6-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-(6-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)c2ccc(Br)cc21.
What is the InChIKey of 1-(6-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 NHRDVSOURWXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c21-13-7-8-16-17(10-13)28(27,23-19(16)25)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-(6-bromo-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(6-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-(6-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 155432052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).