6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one

C13H15ClN2O2S — CID 54981279

IUPAC6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(NC3CCS(=O)CC3)c(Cl)cc2N1
InChIInChI=1S/C13H15ClN2O2S/c14-10-7-11-8(6-13(17)16-11)5-12(10)15-9-1-3-19(18)4-2-9/h5,7,9,15H,1-4,6H2,(H,16,17)
InChIKeySKJGMUATSBRIMW-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.16
Rot. Bonds2

About 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one

6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one (PubChem CID 54981279) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one
PubChem CID54981279
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(NC3CCS(=O)CC3)c(Cl)cc2N1
InChIInChI=1S/C13H15ClN2O2S/c14-10-7-11-8(6-13(17)16-11)5-12(10)15-9-1-3-19(18)4-2-9/h5,7,9,15H,1-4,6H2,(H,16,17)
InChIKeySKJGMUATSBRIMW-UHFFFAOYSA-N
XLogP2.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one?
The IUPAC name of 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one (CID 54981279) is 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one is O=C1Cc2cc(NC3CCS(=O)CC3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one?
The InChIKey is SKJGMUATSBRIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-10-7-11-8(6-13(17)16-11)5-12(10)15-9-1-3-19(18)4-2-9/h5,7,9,15H,1-4,6H2,(H,16,17).
What are the key properties of 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one?
6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one has a molecular weight of 298.80 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[(1-oxothian-4-yl)amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 54981279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).