N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C19H22N4O4S — CID 11618292

IUPACN-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N(C)C)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C19H22N4O4S/c1-10-5-12(18(24)22-19(20)21)8-15-17(10)27-16-11(2)6-14(23(3)4)7-13(16)9-28(15,25)26/h5-8H,9H2,1-4H3,(H4,20,21,22,24)
InChIKeyOFEVQTQZECVXPQ-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.86
Rot. Bonds2

About N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11618292) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11618292
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC NameN-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N(C)C)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C19H22N4O4S/c1-10-5-12(18(24)22-19(20)21)8-15-17(10)27-16-11(2)6-14(23(3)4)7-13(16)9-28(15,25)26/h5-8H,9H2,1-4H3,(H4,20,21,22,24)
InChIKeyOFEVQTQZECVXPQ-UHFFFAOYSA-N
XLogP1.86
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11618292) is N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(N(C)C)cc2c1Oc1c(C)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is OFEVQTQZECVXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10-5-12(18(24)22-19(20)21)8-15-17(10)27-16-11(2)6-14(23(3)4)7-13(16)9-28(15,25)26/h5-8H,9H2,1-4H3,(H4,20,21,22,24).
What are the key properties of N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-(dimethylamino)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11618292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).