N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide

C23H19N3S2 — CID 58067377

IUPACN-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
SMILESS=C(Cc1cccc(-c2nc3ccncc3s2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H19N3S2/c27-22(25-19-8-7-16-4-2-5-17(16)13-19)12-15-3-1-6-18(11-15)23-26-20-9-10-24-14-21(20)28-23/h1,3,6-11,13-14H,2,4-5,12H2,(H,25,27)
InChIKeyIBXIOHGNXOBXFY-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.83
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide (PubChem CID 58067377) has the molecular formula C23H19N3S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
PubChem CID58067377
Molecular FormulaC23H19N3S2
Molecular Weight401.56 g/mol
Exact Mass401.10
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide
SMILESS=C(Cc1cccc(-c2nc3ccncc3s2)c1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H19N3S2/c27-22(25-19-8-7-16-4-2-5-17(16)13-19)12-15-3-1-6-18(11-15)23-26-20-9-10-24-14-21(20)28-23/h1,3,6-11,13-14H,2,4-5,12H2,(H,25,27)
InChIKeyIBXIOHGNXOBXFY-UHFFFAOYSA-N
XLogP5.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide (CID 58067377) is N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide is S=C(Cc1cccc(-c2nc3ccncc3s2)c1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
The InChIKey is IBXIOHGNXOBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3S2/c27-22(25-19-8-7-16-4-2-5-17(16)13-19)12-15-3-1-6-18(11-15)23-26-20-9-10-24-14-21(20)28-23/h1,3,6-11,13-14H,2,4-5,12H2,(H,25,27).
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide?
N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide has a molecular weight of 401.56 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[3-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]ethanethioamide is sourced from PubChem (CID 58067377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).