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

C23H25N3O4S — CID 155431885

IUPAC1-(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
SMILESCC(C)(O)c1ccc2c(c1)S(=O)(NC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O
InChIInChI=1S/C23H25N3O4S/c1-23(2,29)15-9-10-18-19(12-15)31(30,25-21(18)27)26-22(28)24-20-16-7-3-5-13(16)11-14-6-4-8-17(14)20/h9-12,29H,3-8H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyVLKBVLJNTONQME-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.61
Rot. Bonds3

About 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

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 (PubChem CID 155431885) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID155431885
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-(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
SMILESCC(C)(O)c1ccc2c(c1)S(=O)(NC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O
InChIInChI=1S/C23H25N3O4S/c1-23(2,29)15-9-10-18-19(12-15)31(30,25-21(18)27)26-22(28)24-20-16-7-3-5-13(16)11-14-6-4-8-17(14)20/h9-12,29H,3-8H2,1-2H3,(H2,24,25,26,27,28,30)
InChIKeyVLKBVLJNTONQME-UHFFFAOYSA-N
XLogP3.61
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ccc2c(c1)S(=O)(NC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O.
What is the InChIKey of 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?
The InChIKey is VLKBVLJNTONQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,29)15-9-10-18-19(12-15)31(30,25-21(18)27)26-22(28)24-20-16-7-3-5-13(16)11-14-6-4-8-17(14)20/h9-12,29H,3-8H2,1-2H3,(H2,24,25,26,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 439.54 g/mol, XLogP of 3.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155431885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).