6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

C18H14N2O3S — CID 175936245

IUPAC6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESC/N=C1\C(=O)c2cccc3c2C(=C1c1cccc(C)c1)NS3(=O)=O
InChIInChI=1S/C18H14N2O3S/c1-10-5-3-6-11(9-10)14-16-15-12(18(21)17(14)19-2)7-4-8-13(15)24(22,23)20-16/h3-9,20H,1-2H3/b19-17-
InChIKeyZULDVIMXNIGUBR-ZPHPHTNESA-N
MW338.39 g/mol
LogP2.42
Rot. Bonds1

About 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one

6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (PubChem CID 175936245) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
PubChem CID175936245
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
SMILESC/N=C1\C(=O)c2cccc3c2C(=C1c1cccc(C)c1)NS3(=O)=O
InChIInChI=1S/C18H14N2O3S/c1-10-5-3-6-11(9-10)14-16-15-12(18(21)17(14)19-2)7-4-8-13(15)24(22,23)20-16/h3-9,20H,1-2H3/b19-17-
InChIKeyZULDVIMXNIGUBR-ZPHPHTNESA-N
XLogP2.42
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The IUPAC name of 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (CID 175936245) is 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The canonical SMILES for 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is C/N=C1\C(=O)c2cccc3c2C(=C1c1cccc(C)c1)NS3(=O)=O.
What is the InChIKey of 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
The InChIKey is ZULDVIMXNIGUBR-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-10-5-3-6-11(9-10)14-16-15-12(18(21)17(14)19-2)7-4-8-13(15)24(22,23)20-16/h3-9,20H,1-2H3/b19-17-.
What are the key properties of 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one has a molecular weight of 338.39 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylimino-5-(3-methylphenyl)-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one is sourced from PubChem (CID 175936245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).