N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide

C22H22N2O4S — CID 167697978

IUPACN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide
SMILESCOc1ccc2c(c1)S(=O)(CC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O
InChIInChI=1S/C22H22N2O4S/c1-28-15-8-9-18-19(11-15)29(27,24-22(18)26)12-20(25)23-21-16-6-2-4-13(16)10-14-5-3-7-17(14)21/h8-11H,2-7,12H2,1H3,(H,23,25)
InChIKeyXYJCMXJXKCCDFI-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds4

About N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide

N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide (PubChem CID 167697978) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide
PubChem CID167697978
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide
SMILESCOc1ccc2c(c1)S(=O)(CC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O
InChIInChI=1S/C22H22N2O4S/c1-28-15-8-9-18-19(11-15)29(27,24-22(18)26)12-20(25)23-21-16-6-2-4-13(16)10-14-5-3-7-17(14)21/h8-11H,2-7,12H2,1H3,(H,23,25)
InChIKeyXYJCMXJXKCCDFI-UHFFFAOYSA-N
XLogP3.29
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide?
The IUPAC name of 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) is N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide.
What is the SMILES notation for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide?
The canonical SMILES for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide is COc1ccc2c(c1)S(=O)(CC(=O)Nc1c3c(cc4c1CCC4)CCC3)=NC2=O.
What is the InChIKey of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide?
The InChIKey is XYJCMXJXKCCDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-28-15-8-9-18-19(11-15)29(27,24-22(18)26)12-20(25)23-21-16-6-2-4-13(16)10-14-5-3-7-17(14)21/h8-11H,2-7,12H2,1H3,(H,23,25).
What are the key properties of N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide?
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide has a molecular weight of 410.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-(6-methoxy-1,3-dioxo-1,2-benzothiazol-1-yl)acetamide is sourced from PubChem (CID 167697978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).