2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole

C12H12N2O4S2 — CID 102137915

IUPAC2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)Cc2nc(C)sc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S2/c1-8-3-5-10(6-4-8)20(17,18)7-11-12(14(15)16)19-9(2)13-11/h3-6H,7H2,1-2H3
InChIKeyQRDJIJZAUTWHTA-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.64
Rot. Bonds4

About 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole

2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole (PubChem CID 102137915) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole
PubChem CID102137915
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole
SMILESCc1ccc(S(=O)(=O)Cc2nc(C)sc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O4S2/c1-8-3-5-10(6-4-8)20(17,18)7-11-12(14(15)16)19-9(2)13-11/h3-6H,7H2,1-2H3
InChIKeyQRDJIJZAUTWHTA-UHFFFAOYSA-N
XLogP2.64
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole?
The IUPAC name of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole (CID 102137915) is 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole is Cc1ccc(S(=O)(=O)Cc2nc(C)sc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole?
The InChIKey is QRDJIJZAUTWHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-8-3-5-10(6-4-8)20(17,18)7-11-12(14(15)16)19-9(2)13-11/h3-6H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole?
2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole has a molecular weight of 312.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole is sourced from PubChem (CID 102137915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).