3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one

C12H12BrN5OS2 — CID 79342370

IUPAC3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one
SMILESCN(C)c1nnc(Sc2cc3c(cc2Br)C(N)C(=O)N3)s1
InChIInChI=1S/C12H12BrN5OS2/c1-18(2)11-16-17-12(21-11)20-8-4-7-5(3-6(8)13)9(14)10(19)15-7/h3-4,9H,14H2,1-2H3,(H,15,19)
InChIKeyDTMBBWQVHNTFGN-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one

3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one (PubChem CID 79342370) has the molecular formula C12H12BrN5OS2 and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one
PubChem CID79342370
Molecular FormulaC12H12BrN5OS2
Molecular Weight386.30 g/mol
Exact Mass384.97
IUPAC Name3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one
SMILESCN(C)c1nnc(Sc2cc3c(cc2Br)C(N)C(=O)N3)s1
InChIInChI=1S/C12H12BrN5OS2/c1-18(2)11-16-17-12(21-11)20-8-4-7-5(3-6(8)13)9(14)10(19)15-7/h3-4,9H,14H2,1-2H3,(H,15,19)
InChIKeyDTMBBWQVHNTFGN-UHFFFAOYSA-N
XLogP2.47
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one?
The IUPAC name of 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one (CID 79342370) is 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one is CN(C)c1nnc(Sc2cc3c(cc2Br)C(N)C(=O)N3)s1.
What is the InChIKey of 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one?
The InChIKey is DTMBBWQVHNTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5OS2/c1-18(2)11-16-17-12(21-11)20-8-4-7-5(3-6(8)13)9(14)10(19)15-7/h3-4,9H,14H2,1-2H3,(H,15,19).
What are the key properties of 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one?
3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one has a molecular weight of 386.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 79342370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).