1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one

C13H12ClN3OS — CID 80609559

IUPAC1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2nnc(Cl)s2)c2ccccc21
InChIInChI=1S/C13H12ClN3OS/c1-13(2)8-5-3-4-6-9(8)17(11(13)18)7-10-15-16-12(14)19-10/h3-6H,7H2,1-2H3
InChIKeyVNOUBHWIWWNFAW-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.02
Rot. Bonds2

About 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one

1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one (PubChem CID 80609559) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one
PubChem CID80609559
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(Cc2nnc(Cl)s2)c2ccccc21
InChIInChI=1S/C13H12ClN3OS/c1-13(2)8-5-3-4-6-9(8)17(11(13)18)7-10-15-16-12(14)19-10/h3-6H,7H2,1-2H3
InChIKeyVNOUBHWIWWNFAW-UHFFFAOYSA-N
XLogP3.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one?
The IUPAC name of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one (CID 80609559) is 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one?
The canonical SMILES for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(Cc2nnc(Cl)s2)c2ccccc21.
What is the InChIKey of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one?
The InChIKey is VNOUBHWIWWNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-13(2)8-5-3-4-6-9(8)17(11(13)18)7-10-15-16-12(14)19-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one?
1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one has a molecular weight of 293.78 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 80609559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).