2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole

C10H6F2N2O4S3 — CID 133298417

IUPAC2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Sc1nccs1
InChIInChI=1S/C10H6F2N2O4S3/c11-9(12)21(17,18)6-1-2-8(7(5-6)14(15)16)20-10-13-3-4-19-10/h1-5,9H
InChIKeyPZZHFRUMSVBHIP-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.20
Rot. Bonds5

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

2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole (PubChem CID 133298417) has the molecular formula C10H6F2N2O4S3 and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole
PubChem CID133298417
Molecular FormulaC10H6F2N2O4S3
Molecular Weight352.37 g/mol
Exact Mass351.95
IUPAC Name2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Sc1nccs1
InChIInChI=1S/C10H6F2N2O4S3/c11-9(12)21(17,18)6-1-2-8(7(5-6)14(15)16)20-10-13-3-4-19-10/h1-5,9H
InChIKeyPZZHFRUMSVBHIP-UHFFFAOYSA-N
XLogP3.20
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole (CID 133298417) is 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1Sc1nccs1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole?
The InChIKey is PZZHFRUMSVBHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O4S3/c11-9(12)21(17,18)6-1-2-8(7(5-6)14(15)16)20-10-13-3-4-19-10/h1-5,9H.
What are the key properties of 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole?
2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole has a molecular weight of 352.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)-2-nitrophenyl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 133298417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).