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

C21H18F3N3O3S — CID 155431989

IUPAC1-[1,3-dioxo-6-(trifluoromethyl)-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(C(F)(F)F)cc21
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)13-7-8-16-17(10-13)31(30,26-19(16)28)27-20(29)25-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,25,26,27,28,29,30)
InChIKeyAREVBNFMQYGFBY-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.40
Rot. Bonds2

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

1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155431989) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155431989
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name1-[1,3-dioxo-6-(trifluoromethyl)-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(C(F)(F)F)cc21
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)13-7-8-16-17(10-13)31(30,26-19(16)28)27-20(29)25-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,25,26,27,28,29,30)
InChIKeyAREVBNFMQYGFBY-UHFFFAOYSA-N
XLogP4.40
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.40
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-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155431989) is 1-[1,3-dioxo-6-(trifluoromethyl)-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-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[1,3-dioxo-6-(trifluoromethyl)-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(C(F)(F)F)cc21.
What is the InChIKey of 1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is AREVBNFMQYGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)13-7-8-16-17(10-13)31(30,26-19(16)28)27-20(29)25-18-14-5-1-3-11(14)9-12-4-2-6-15(12)18/h7-10H,1-6H2,(H2,25,26,27,28,29,30).
What are the key properties of 1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[1,3-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 449.45 g/mol, XLogP of 4.40, 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-6-(trifluoromethyl)-1,2-benzothiazol-1-yl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155431989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).