N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C18H19N3O4S — CID 11552503

IUPACN-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(C)c1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C18H19N3O4S/c1-10(2)13-5-3-4-12-9-26(23,24)15-8-11(17(22)21-18(19)20)6-7-14(15)25-16(12)13/h3-8,10H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyFSZJVTMZCPBYDY-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.30
Rot. Bonds2

About N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11552503) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11552503
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCC(C)c1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C18H19N3O4S/c1-10(2)13-5-3-4-12-9-26(23,24)15-8-11(17(22)21-18(19)20)6-7-14(15)25-16(12)13/h3-8,10H,9H2,1-2H3,(H4,19,20,21,22)
InChIKeyFSZJVTMZCPBYDY-UHFFFAOYSA-N
XLogP2.30
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.30
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)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11552503) is N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is CC(C)c1cccc2c1Oc1ccc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is FSZJVTMZCPBYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-10(2)13-5-3-4-12-9-26(23,24)15-8-11(17(22)21-18(19)20)6-7-14(15)25-16(12)13/h3-8,10H,9H2,1-2H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 373.43 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11552503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).