2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

C11H4N6O6S3 — CID 140985458

IUPAC2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])s3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H4N6O6S3/c18-15(19)5-1-2-6(7(3-5)16(20)21)9-13-14-11(25-9)26-10-12-4-8(24-10)17(22)23/h1-4H
InChIKeyKSMLGHXQSXRAGZ-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.54
Rot. Bonds6

About 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole

2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (PubChem CID 140985458) has the molecular formula C11H4N6O6S3 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
PubChem CID140985458
Molecular FormulaC11H4N6O6S3
Molecular Weight412.39 g/mol
Exact Mass411.94
IUPAC Name2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])s3)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H4N6O6S3/c18-15(19)5-1-2-6(7(3-5)16(20)21)9-13-14-11(25-9)26-10-12-4-8(24-10)17(22)23/h1-4H
InChIKeyKSMLGHXQSXRAGZ-UHFFFAOYSA-N
XLogP3.54
TPSA168.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole (CID 140985458) is 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(-c2nnc(Sc3ncc([N+](=O)[O-])s3)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
The InChIKey is KSMLGHXQSXRAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4N6O6S3/c18-15(19)5-1-2-6(7(3-5)16(20)21)9-13-14-11(25-9)26-10-12-4-8(24-10)17(22)23/h1-4H.
What are the key properties of 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole?
2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole has a molecular weight of 412.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 140985458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).