methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate

C12H12N2O4S2 — CID 66115362

IUPACmethyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S2/c1-7(12(15)18-2)5-19-9-4-3-8-10(13-6-20-8)11(9)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyOFRKPGAKJZJSJM-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate

methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate (PubChem CID 66115362) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
PubChem CID66115362
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Namemethyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)CSc1ccc2scnc2c1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4S2/c1-7(12(15)18-2)5-19-9-4-3-8-10(13-6-20-8)11(9)14(16)17/h3-4,6-7H,5H2,1-2H3
InChIKeyOFRKPGAKJZJSJM-UHFFFAOYSA-N
XLogP3.11
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-Nitrobenzo[d]thiazole
CID 601876
2-[(2-Methyl-4-nitro-1,3-benzothiazol-7-yl)sulfanyl]acetic acid
CID 13741045
3-[(4-Nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
CID 43451258
2-[(4-Nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoic acid
CID 43451260
2-[(4-Nitro-1,3-benzothiazol-5-yl)sulfanyl]acetic acid
CID 43451262
2-[(4-Nitro-1,3-benzothiazol-5-yl)sulfanyl]ethanol
CID 43451462
5-(2-Chloroethylsulfanyl)-4-nitro-1,3-benzothiazole
CID 43451468
5-(2-Chloroethylsulfonyl)-4-nitro-1,3-benzothiazole
CID 43451473
5-Ethenylsulfonyl-4-nitro-1,3-benzothiazole
CID 43451483
5-(2-Methylpropylsulfanyl)-1,3-benzothiazol-4-amine
CID 43451605
5-(2-Methoxyethylsulfanyl)-1,3-benzothiazol-4-amine
CID 43451611
Methyl 3-[(4-amino-1,3-benzothiazol-5-yl)sulfanyl]propanoate
CID 43617652

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate (CID 66115362) is methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate is COC(=O)C(C)CSc1ccc2scnc2c1[N+](=O)[O-].
What is the InChIKey of methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
The InChIKey is OFRKPGAKJZJSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-7(12(15)18-2)5-19-9-4-3-8-10(13-6-20-8)11(9)14(16)17/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate?
methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate has a molecular weight of 312.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]propanoate is sourced from PubChem (CID 66115362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).