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

C13H13ClN4OS — CID 80608710

IUPAC6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C13H13ClN4OS/c1-2-15-13-17-16-11(20-13)7-18-10-6-9(14)4-3-8(10)5-12(18)19/h3-4,6H,2,5,7H2,1H3,(H,15,17)
InChIKeyNTMUVPJGUCIXFL-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.71
Rot. Bonds4

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

6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (PubChem CID 80608710) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.

Molecular Properties

Compound Name6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
PubChem CID80608710
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one
SMILESCCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1
InChIInChI=1S/C13H13ClN4OS/c1-2-15-13-17-16-11(20-13)7-18-10-6-9(14)4-3-8(10)5-12(18)19/h3-4,6H,2,5,7H2,1H3,(H,15,17)
InChIKeyNTMUVPJGUCIXFL-UHFFFAOYSA-N
XLogP2.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.71
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-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The IUPAC name of 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one (CID 80608710) is 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one.
What is the SMILES notation for 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The canonical SMILES for 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is CCNc1nnc(CN2C(=O)Cc3ccc(Cl)cc32)s1.
What is the InChIKey of 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
The InChIKey is NTMUVPJGUCIXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-2-15-13-17-16-11(20-13)7-18-10-6-9(14)4-3-8(10)5-12(18)19/h3-4,6H,2,5,7H2,1H3,(H,15,17).
What are the key properties of 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one?
6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one has a molecular weight of 308.79 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl]-3H-indol-2-one is sourced from PubChem (CID 80608710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).