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

C17H17N3O4S — CID 11639060

IUPACN-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cccc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C17H17N3O4S/c1-9-4-3-5-11-8-25(22,23)13-7-12(16(21)20-17(18)19)6-10(2)15(13)24-14(9)11/h3-7H,8H2,1-2H3,(H4,18,19,20,21)
InChIKeyKQKYMOXHJLMWPT-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.80
Rot. Bonds1

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

N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11639060) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11639060
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cccc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C17H17N3O4S/c1-9-4-3-5-11-8-25(22,23)13-7-12(16(21)20-17(18)19)6-10(2)15(13)24-14(9)11/h3-7H,8H2,1-2H3,(H4,18,19,20,21)
InChIKeyKQKYMOXHJLMWPT-UHFFFAOYSA-N
XLogP1.80
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11639060) is N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cccc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is KQKYMOXHJLMWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-9-4-3-5-11-8-25(22,23)13-7-12(16(21)20-17(18)19)6-10(2)15(13)24-14(9)11/h3-7H,8H2,1-2H3,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11639060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).