2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C14H14N6O3S3 — CID 24508626

IUPAC2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(Sc2nc3ccccn3c2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N6O3S3/c1-2-6-15-10(21)8-24-13-17-18-14(26-13)25-11-12(20(22)23)19-7-4-3-5-9(19)16-11/h3-5,7H,2,6,8H2,1H3,(H,15,21)
InChIKeyORLGVIBQSKBMSN-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.86
Rot. Bonds8

About 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 24508626) has the molecular formula C14H14N6O3S3 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID24508626
Molecular FormulaC14H14N6O3S3
Molecular Weight410.51 g/mol
Exact Mass410.03
IUPAC Name2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nnc(Sc2nc3ccccn3c2[N+](=O)[O-])s1
InChIInChI=1S/C14H14N6O3S3/c1-2-6-15-10(21)8-24-13-17-18-14(26-13)25-11-12(20(22)23)19-7-4-3-5-9(19)16-11/h3-5,7H,2,6,8H2,1H3,(H,15,21)
InChIKeyORLGVIBQSKBMSN-UHFFFAOYSA-N
XLogP2.86
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 24508626) is 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nnc(Sc2nc3ccccn3c2[N+](=O)[O-])s1.
What is the InChIKey of 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is ORLGVIBQSKBMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S3/c1-2-6-15-10(21)8-24-13-17-18-14(26-13)25-11-12(20(22)23)19-7-4-3-5-9(19)16-11/h3-5,7H,2,6,8H2,1H3,(H,15,21).
What are the key properties of 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 410.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-nitroimidazo[1,2-a]pyridin-2-yl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 24508626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).