4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole

C11H10N2O2S2 — CID 47096369

IUPAC4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
SMILESCc1csc(SCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10N2O2S2/c1-8-6-16-11(12-8)17-7-9-4-2-3-5-10(9)13(14)15/h2-6H,7H2,1H3
InChIKeyPDFGILMRTVZCLS-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.65
Rot. Bonds4

About 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole

4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole (PubChem CID 47096369) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
PubChem CID47096369
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole
SMILESCc1csc(SCc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H10N2O2S2/c1-8-6-16-11(12-8)17-7-9-4-2-3-5-10(9)13(14)15/h2-6H,7H2,1H3
InChIKeyPDFGILMRTVZCLS-UHFFFAOYSA-N
XLogP3.65
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-methylphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazole-2-thione
CID 7607810
2,4-dimethyl-1-[(2-nitrophenyl)methylsulfanyl]benzene
CID 112786293
2-[(2-nitrophenyl)methylsulfanyl]benzaldehyde
CID 139661430
N-(4-methyl-1,3-thiazol-2-yl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 26362259
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 107349734
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
(1R)-1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanol
CID 78952061
5,6-dimethyl-2-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 56563656
1-(2-methyl-3-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 54913983
6-[(2-nitrophenyl)methylsulfanyl]pyridazin-3-amine
CID 15032611
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole (CID 47096369) is 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole is Cc1csc(SCc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole?
The InChIKey is PDFGILMRTVZCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-8-6-16-11(12-8)17-7-9-4-2-3-5-10(9)13(14)15/h2-6H,7H2,1H3.
What are the key properties of 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole?
4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole has a molecular weight of 266.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-nitrophenyl)methylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 47096369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).