5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole

C8HCl4N3O2S2 — CID 21325006

IUPAC5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2c(Cl)c(Cl)nc(Cl)c2Cl)s1
InChIInChI=1S/C8HCl4N3O2S2/c9-3-5(4(10)7(12)14-6(3)11)19-8-13-1-2(18-8)15(16)17/h1H
InChIKeyXYGOQCKARYMZIC-UHFFFAOYSA-N
MW377.06 g/mol
LogP5.21
Rot. Bonds3

About 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole

5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole (PubChem CID 21325006) has the molecular formula C8HCl4N3O2S2 and a molecular weight of 377.06 g/mol. Its IUPAC name is 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole
PubChem CID21325006
Molecular FormulaC8HCl4N3O2S2
Molecular Weight377.06 g/mol
Exact Mass374.83
IUPAC Name5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2c(Cl)c(Cl)nc(Cl)c2Cl)s1
InChIInChI=1S/C8HCl4N3O2S2/c9-3-5(4(10)7(12)14-6(3)11)19-8-13-1-2(18-8)15(16)17/h1H
InChIKeyXYGOQCKARYMZIC-UHFFFAOYSA-N
XLogP5.21
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.06
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]hydroxylamine
CID 170454170
2-tert-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707592
[4-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]phenyl]methanol
CID 102771204
2-(2-tert-butylphenyl)sulfanyl-5-nitro-1,3-thiazole
CID 173319985
N-[5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-yl]formamide
CID 22132867
N-(2-chlorophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18778734
2-butyl-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 18707534
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-3H-quinazolin-4-one
CID 135997718
4-(4-nitrophenyl)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 25196726
2,3,5,6-tetrachloro-4-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]pyridine
CID 12580108
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]butan-1-ol
CID 102771198
2-(2,4-dinitrophenyl)-5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 140985458

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole?
The IUPAC name of 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole (CID 21325006) is 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2c(Cl)c(Cl)nc(Cl)c2Cl)s1.
What is the InChIKey of 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole?
The InChIKey is XYGOQCKARYMZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl4N3O2S2/c9-3-5(4(10)7(12)14-6(3)11)19-8-13-1-2(18-8)15(16)17/h1H.
What are the key properties of 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole?
5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole has a molecular weight of 377.06 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2,3,5,6-tetrachloro-4-pyridinyl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 21325006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).