N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide

C28H24N4O2S3 — CID 21208696

IUPACN-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C28H24N4O2S3/c33-25(16-35-26-11-5-6-14-29-26)30-18-12-13-21-24(15-18)37-28(31-21)36-17-27(34)32-22-9-3-1-7-19(22)20-8-2-4-10-23(20)32/h1,3,5-7,9,11-15H,2,4,8,10,16-17H2,(H,30,33)
InChIKeyUHLJMPGKHKAREQ-UHFFFAOYSA-N
MW544.73 g/mol
LogP6.69
Rot. Bonds7

About N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide

N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 21208696) has the molecular formula C28H24N4O2S3 and a molecular weight of 544.73 g/mol. Its IUPAC name is N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID21208696
Molecular FormulaC28H24N4O2S3
Molecular Weight544.73 g/mol
Exact Mass544.11
IUPAC NameN-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1
InChIInChI=1S/C28H24N4O2S3/c33-25(16-35-26-11-5-6-14-29-26)30-18-12-13-21-24(15-18)37-28(31-21)36-17-27(34)32-22-9-3-1-7-19(22)20-8-2-4-10-23(20)32/h1,3,5-7,9,11-15H,2,4,8,10,16-17H2,(H,30,33)
InChIKeyUHLJMPGKHKAREQ-UHFFFAOYSA-N
XLogP6.69
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide (CID 21208696) is N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1.
What is the InChIKey of N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is UHLJMPGKHKAREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S3/c33-25(16-35-26-11-5-6-14-29-26)30-18-12-13-21-24(15-18)37-28(31-21)36-17-27(34)32-22-9-3-1-7-19(22)20-8-2-4-10-23(20)32/h1,3,5-7,9,11-15H,2,4,8,10,16-17H2,(H,30,33).
What are the key properties of N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide?
N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 544.73 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 21208696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).