5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one

C12H11ClN4OS3 — CID 115383119

IUPAC5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3nnc(SC)s3)c(Cl)cc21
InChIInChI=1S/C12H11ClN4OS3/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)18)20-12-17-16-11(19-2)21-12/h3-4,9,14H,1-2H3,(H,15,18)
InChIKeyOTPJTINMZZZRMJ-UHFFFAOYSA-N
MW358.90 g/mol
LogP3.28
Rot. Bonds4

About 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one

5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 115383119) has the molecular formula C12H11ClN4OS3 and a molecular weight of 358.90 g/mol. Its IUPAC name is 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
PubChem CID115383119
Molecular FormulaC12H11ClN4OS3
Molecular Weight358.90 g/mol
Exact Mass357.98
IUPAC Name5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3nnc(SC)s3)c(Cl)cc21
InChIInChI=1S/C12H11ClN4OS3/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)18)20-12-17-16-11(19-2)21-12/h3-4,9,14H,1-2H3,(H,15,18)
InChIKeyOTPJTINMZZZRMJ-UHFFFAOYSA-N
XLogP3.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one (CID 115383119) is 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(Sc3nnc(SC)s3)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is OTPJTINMZZZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS3/c1-14-9-5-3-6(13)8(4-7(5)15-10(9)18)20-12-17-16-11(19-2)21-12/h3-4,9,14H,1-2H3,(H,15,18).
What are the key properties of 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one?
5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 358.90 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 115383119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).