2-(4-nitrophenyl)sulfanyl-1,3-thiazole

C9H6N2O2S2 — CID 54190351

IUPAC2-(4-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Sc2nccs2)cc1
InChIInChI=1S/C9H6N2O2S2/c12-11(13)7-1-3-8(4-2-7)15-9-10-5-6-14-9/h1-6H
InChIKeyPIBPBGMHPUPAMF-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.20
Rot. Bonds3

About 2-(4-nitrophenyl)sulfanyl-1,3-thiazole

2-(4-nitrophenyl)sulfanyl-1,3-thiazole (PubChem CID 54190351) has the molecular formula C9H6N2O2S2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-1,3-thiazole
PubChem CID54190351
Molecular FormulaC9H6N2O2S2
Molecular Weight238.29 g/mol
Exact Mass237.99
IUPAC Name2-(4-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Sc2nccs2)cc1
InChIInChI=1S/C9H6N2O2S2/c12-11(13)7-1-3-8(4-2-7)15-9-10-5-6-14-9/h1-6H
InChIKeyPIBPBGMHPUPAMF-UHFFFAOYSA-N
XLogP3.20
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-(4-methylphenyl)sulfanyl-1,3-thiazole
CID 18712779
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
2-(4-nitrophenyl)sulfanylthiophene
CID 51063980
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
(Z)-1-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)methanimine
CID 5365306
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-1,3-thiazole (CID 54190351) is 2-(4-nitrophenyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-1,3-thiazole is O=[N+]([O-])c1ccc(Sc2nccs2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-1,3-thiazole?
The InChIKey is PIBPBGMHPUPAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S2/c12-11(13)7-1-3-8(4-2-7)15-9-10-5-6-14-9/h1-6H.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-1,3-thiazole?
2-(4-nitrophenyl)sulfanyl-1,3-thiazole has a molecular weight of 238.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 54190351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).