10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C15H14N4O4S — CID 11660241

IUPAC10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cccc(N)c1O2
InChIInChI=1S/C15H14N4O4S/c16-10-3-1-2-9-7-24(21,22)12-6-8(14(20)19-15(17)18)4-5-11(12)23-13(9)10/h1-6H,7,16H2,(H4,17,18,19,20)
InChIKeyCIAIGMPNYWOJLW-UHFFFAOYSA-N
MW346.37 g/mol
LogP0.76
Rot. Bonds1

About 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11660241) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11660241
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cccc(N)c1O2
InChIInChI=1S/C15H14N4O4S/c16-10-3-1-2-9-7-24(21,22)12-6-8(14(20)19-15(17)18)4-5-11(12)23-13(9)10/h1-6H,7,16H2,(H4,17,18,19,20)
InChIKeyCIAIGMPNYWOJLW-UHFFFAOYSA-N
XLogP0.76
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-9-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11566458
N-(diaminomethylidene)-8-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11573839
N-(diaminomethylidene)-7-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11681805
N-(diaminomethylidene)-1-methyl-8-nitro-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11495732
N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11544731
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11545260
N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11618292
N-(diaminomethylidene)-8-methylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11625681
N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11639060
3-Amino-4-phenoxy-5-sulphamyl-benzamide
CID 21506074
4-Amino-10,10-dioxo-10,11-dihydro-5-oxa-10lambda*6*-thia-dibenzo[a,d]cycloheptene-8-carboxylic acid
CID 131728433
methyl 10-amino-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 140110986

Frequently Asked Questions

What is the IUPAC name of 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11660241) is 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)S(=O)(=O)Cc1cccc(N)c1O2.
What is the InChIKey of 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is CIAIGMPNYWOJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c16-10-3-1-2-9-7-24(21,22)12-6-8(14(20)19-15(17)18)4-5-11(12)23-13(9)10/h1-6H,7,16H2,(H4,17,18,19,20).
What are the key properties of 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 346.37 g/mol, XLogP of 0.76, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11660241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).