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

C17H13N3O3S — CID 175467810

IUPAC5-(4-aminophenyl)-6-methylimino-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(=C1c1ccc(N)cc1)NS3(=O)=O
InChIInChI=1S/C17H13N3O3S/c1-19-16-13(9-5-7-10(18)8-6-9)15-14-11(17(16)21)3-2-4-12(14)24(22,23)20-15/h2-8,20H,18H2,1H3/b19-16-
InChIKeyKEDQJLFBLVKCPL-MNDPQUGUSA-N
MW339.38 g/mol
LogP1.70
Rot. Bonds1

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

5-(4-aminophenyl)-6-methylimino-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (PubChem CID 175467810) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 5-(4-aminophenyl)-6-methylimino-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 Name5-(4-aminophenyl)-6-methylimino-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one
PubChem CID175467810
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name5-(4-aminophenyl)-6-methylimino-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(=C1c1ccc(N)cc1)NS3(=O)=O
InChIInChI=1S/C17H13N3O3S/c1-19-16-13(9-5-7-10(18)8-6-9)15-14-11(17(16)21)3-2-4-12(14)24(22,23)20-15/h2-8,20H,18H2,1H3/b19-16-
InChIKeyKEDQJLFBLVKCPL-MNDPQUGUSA-N
XLogP1.70
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135923355
2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
CID 15542772
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N'-[5-(dimethylaminomethylideneamino)-9,10-dioxoanthracen-1-yl]-N,N-dimethylmethanimidamide
CID 90673700
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 91474552

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-6-methylimino-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 5-(4-aminophenyl)-6-methylimino-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one (CID 175467810) is 5-(4-aminophenyl)-6-methylimino-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 5-(4-aminophenyl)-6-methylimino-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 5-(4-aminophenyl)-6-methylimino-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(=C1c1ccc(N)cc1)NS3(=O)=O.
What is the InChIKey of 5-(4-aminophenyl)-6-methylimino-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 KEDQJLFBLVKCPL-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-19-16-13(9-5-7-10(18)8-6-9)15-14-11(17(16)21)3-2-4-12(14)24(22,23)20-15/h2-8,20H,18H2,1H3/b19-16-.
What are the key properties of 5-(4-aminophenyl)-6-methylimino-2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,8(12),9-tetraen-7-one?
5-(4-aminophenyl)-6-methylimino-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 339.38 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-6-methylimino-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 175467810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).