methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate

C16H14N2O5S — CID 6172332

IUPACmethyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
SMILESCO/N=C\c1ccc(Sc2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5S/c1-22-16(19)12-5-3-4-6-14(12)24-15-8-7-11(10-17-23-2)9-13(15)18(20)21/h3-10H,1-2H3/b17-10-
InChIKeyAPSUDIYXLGIAEO-YVLHZVERSA-N
MW346.36 g/mol
LogP3.51
Rot. Bonds6

About methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate

methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate (PubChem CID 6172332) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
PubChem CID6172332
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Namemethyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
SMILESCO/N=C\c1ccc(Sc2ccccc2C(=O)OC)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5S/c1-22-16(19)12-5-3-4-6-14(12)24-15-8-7-11(10-17-23-2)9-13(15)18(20)21/h3-10H,1-2H3/b17-10-
InChIKeyAPSUDIYXLGIAEO-YVLHZVERSA-N
XLogP3.51
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
methyl 4-(2-methoxycarbonylphenyl)sulfanyl-2-methyl-3-nitrobenzoate
CID 118368536
methyl 2-methoxy-5-[(E)-methoxyiminomethyl]benzoate
CID 90187627
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
benzhydryl 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126185615
N-methoxy-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 154836083
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino] 2-fluorobenzoate
CID 5371283
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate?
The IUPAC name of methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate (CID 6172332) is methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate is CO/N=C\c1ccc(Sc2ccccc2C(=O)OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate?
The InChIKey is APSUDIYXLGIAEO-YVLHZVERSA-N. The full InChI is InChI=1S/C16H14N2O5S/c1-22-16(19)12-5-3-4-6-14(12)24-15-8-7-11(10-17-23-2)9-13(15)18(20)21/h3-10H,1-2H3/b17-10-.
What are the key properties of methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate?
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate has a molecular weight of 346.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate is sourced from PubChem (CID 6172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).