4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole

C17H14N2O4S2 — CID 44623875

IUPAC4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-11-3-5-12(6-4-11)14-10-24-17(18-14)13-7-8-16(25(2,22)23)15(9-13)19(20)21/h3-10H,1-2H3
InChIKeyLJRGTXHAUOWMBA-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.10
Rot. Bonds4

About 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole

4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole (PubChem CID 44623875) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole
PubChem CID44623875
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole
SMILESCc1ccc(-c2csc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C17H14N2O4S2/c1-11-3-5-12(6-4-11)14-10-24-17(18-14)13-7-8-16(25(2,22)23)15(9-13)19(20)21/h3-10H,1-2H3
InChIKeyLJRGTXHAUOWMBA-UHFFFAOYSA-N
XLogP4.10
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.10
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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Related Compounds

4-(4-methyl-3-nitrophenyl)-2-(4-methylphenyl)-1,3-thiazole
CID 19096613
N-[4-[2-(3-nitrophenyl)-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 60528746
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-4-methylsulfonyl-3-nitrobenzamide
CID 26176205
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
CID 108738372
2-(2,6-dichloro-4-pyridinyl)-4-(4-methylphenyl)-1,3-thiazole
CID 2798615
4-methyl-3,5-dinitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 46497692
2-nitro-N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 100596772
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063
[2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 70693065
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
N-[2-[4-[2-(4-methylphenyl)-1,3-thiazol-4-yl]phenyl]ethyl]methanesulfonamide
CID 17478229

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole (CID 44623875) is 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole is Cc1ccc(-c2csc(-c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole?
The InChIKey is LJRGTXHAUOWMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c1-11-3-5-12(6-4-11)14-10-24-17(18-14)13-7-8-16(25(2,22)23)15(9-13)19(20)21/h3-10H,1-2H3.
What are the key properties of 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole?
4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole has a molecular weight of 374.44 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(4-methylsulfonyl-3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 44623875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).