methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate

C13H15N3O4S — CID 172616076

IUPACmethyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate
SMILESC/N=C/C=C(\N)CSc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-15-6-5-10(14)8-21-12-4-3-9(13(17)20-2)7-11(12)16(18)19/h3-7H,8,14H2,1-2H3/b10-5-,15-6+
InChIKeyFDTKHNISCJBWSX-MMWVCZRRSA-N
MW309.35 g/mol
LogP2.02
Rot. Bonds6

About methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate

methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate (PubChem CID 172616076) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate
PubChem CID172616076
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namemethyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate
SMILESC/N=C/C=C(\N)CSc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4S/c1-15-6-5-10(14)8-21-12-4-3-9(13(17)20-2)7-11(12)16(18)19/h3-7H,8,14H2,1-2H3/b10-5-,15-6+
InChIKeyFDTKHNISCJBWSX-MMWVCZRRSA-N
XLogP2.02
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
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

methyl 4-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772758
4-(2-anilino-2-oxoethyl)sulfanyl-3-nitrobenzamide
CID 26913557
methyl 4-[[2-(2-nitrophenyl)sulfanylacetyl]oxymethyl]benzoate
CID 7992365
potassium;butan-1-olate;methyl 4-(2-hydroxyethylsulfanyl)-3-nitrobenzoate
CID 158073954
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
4-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26456976
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
4-[2-[(1-hydroxy-2-methylbutan-2-yl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 75392240

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate (CID 172616076) is methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate is C/N=C/C=C(\N)CSc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate?
The InChIKey is FDTKHNISCJBWSX-MMWVCZRRSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-15-6-5-10(14)8-21-12-4-3-9(13(17)20-2)7-11(12)16(18)19/h3-7H,8,14H2,1-2H3/b10-5-,15-6+.
What are the key properties of methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate?
methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate has a molecular weight of 309.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-amino-4-methyliminobut-2-enyl]sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 172616076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).