6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one

C12H11ClN4OS — CID 80608621

IUPAC6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C12H11ClN4OS/c1-14-12-16-15-10(19-12)6-17-9-5-8(13)3-2-7(9)4-11(17)18/h2-3,5H,4,6H2,1H3,(H,14,16)
InChIKeyHYPHJMBJUVJSMS-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.32
Rot. Bonds3

About 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one

6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (PubChem CID 80608621) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.

Molecular Properties

Compound Name6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
PubChem CID80608621
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C12H11ClN4OS/c1-14-12-16-15-10(19-12)6-17-9-5-8(13)3-2-7(9)4-11(17)18/h2-3,5H,4,6H2,1H3,(H,14,16)
InChIKeyHYPHJMBJUVJSMS-UHFFFAOYSA-N
XLogP2.32
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The IUPAC name of 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (CID 80608621) is 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.
What is the SMILES notation for 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The canonical SMILES for 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is CNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1.
What is the InChIKey of 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The InChIKey is HYPHJMBJUVJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-14-12-16-15-10(19-12)6-17-9-5-8(13)3-2-7(9)4-11(17)18/h2-3,5H,4,6H2,1H3,(H,14,16).
What are the key properties of 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one has a molecular weight of 294.77 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is sourced from PubChem (CID 80608621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).