5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole

C11H8ClN5O2S3 — CID 22132864

IUPAC5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cncs1.S=c1[nH]nc(Nc2ccccc2Cl)s1
InChIInChI=1S/C8H6ClN3S2.C3H2N2O2S/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7;6-5(7)3-1-4-2-8-3/h1-4H,(H,10,11)(H,12,13);1-2H
InChIKeyXIUADJVUKOIZFM-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.65
Rot. Bonds3

About 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole

5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole (PubChem CID 22132864) has the molecular formula C11H8ClN5O2S3 and a molecular weight of 373.87 g/mol. Its IUPAC name is 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole.

Molecular Properties

Compound Name5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole
PubChem CID22132864
Molecular FormulaC11H8ClN5O2S3
Molecular Weight373.87 g/mol
Exact Mass372.95
IUPAC Name5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1cncs1.S=c1[nH]nc(Nc2ccccc2Cl)s1
InChIInChI=1S/C8H6ClN3S2.C3H2N2O2S/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7;6-5(7)3-1-4-2-8-3/h1-4H,(H,10,11)(H,12,13);1-2H
InChIKeyXIUADJVUKOIZFM-UHFFFAOYSA-N
XLogP4.65
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichloroanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731266
5-(2-phenylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 29062965
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734
2-[(2-hydroxyphenyl)diazenyl]phenol;5-nitro-1,3-thiazole
CID 161335808
1-(3-chloro-2-methylphenyl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 676689
N-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 1092464
N-(2-chlorophenyl)-5-nitroisoquinolin-8-amine
CID 171393790
5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 7131482
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2360869
N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
CID 5051635

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole?
The IUPAC name of 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole (CID 22132864) is 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole.
What is the SMILES notation for 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole?
The canonical SMILES for 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole is O=[N+]([O-])c1cncs1.S=c1[nH]nc(Nc2ccccc2Cl)s1.
What is the InChIKey of 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole?
The InChIKey is XIUADJVUKOIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3S2.C3H2N2O2S/c9-5-3-1-2-4-6(5)10-7-11-12-8(13)14-7;6-5(7)3-1-4-2-8-3/h1-4H,(H,10,11)(H,12,13);1-2H.
What are the key properties of 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole?
5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole has a molecular weight of 373.87 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)-3H-1,3,4-thiadiazole-2-thione;5-nitro-1,3-thiazole is sourced from PubChem (CID 22132864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).