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

C16H15N3O4S — CID 11544731

IUPACN-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C16H15N3O4S/c1-9-3-2-4-11-8-24(21,22)13-7-10(15(20)19-16(17)18)5-6-12(13)23-14(9)11/h2-7H,8H2,1H3,(H4,17,18,19,20)
InChIKeyWUAKVASKDLENMZ-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.49
Rot. Bonds1

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

N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11544731) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11544731
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C16H15N3O4S/c1-9-3-2-4-11-8-24(21,22)13-7-10(15(20)19-16(17)18)5-6-12(13)23-14(9)11/h2-7H,8H2,1H3,(H4,17,18,19,20)
InChIKeyWUAKVASKDLENMZ-UHFFFAOYSA-N
XLogP1.49
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.49
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)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11544731) is N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is WUAKVASKDLENMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-9-3-2-4-11-8-24(21,22)13-7-10(15(20)19-16(17)18)5-6-12(13)23-14(9)11/h2-7H,8H2,1H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 1.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11544731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).