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

C19H21N3O4S — CID 11545529

IUPACN-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cccc1C(C)C)CS2(=O)=O
InChIInChI=1S/C19H21N3O4S/c1-10(2)14-6-4-5-12-9-27(24,25)15-8-13(18(23)22-19(20)21)7-11(3)16(15)26-17(12)14/h4-8,10H,9H2,1-3H3,(H4,20,21,22,23)
InChIKeyCYYAEBLCSGLBLG-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.61
Rot. Bonds2

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

N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11545529) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11545529
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cccc1C(C)C)CS2(=O)=O
InChIInChI=1S/C19H21N3O4S/c1-10(2)14-6-4-5-12-9-27(24,25)15-8-13(18(23)22-19(20)21)7-11(3)16(15)26-17(12)14/h4-8,10H,9H2,1-3H3,(H4,20,21,22,23)
InChIKeyCYYAEBLCSGLBLG-UHFFFAOYSA-N
XLogP2.61
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.61
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-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11545529) is N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(cccc1C(C)C)CS2(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is CYYAEBLCSGLBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-10(2)14-6-4-5-12-9-27(24,25)15-8-13(18(23)22-19(20)21)7-11(3)16(15)26-17(12)14/h4-8,10H,9H2,1-3H3,(H4,20,21,22,23).
What are the key properties of N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-methyl-5,5-dioxo-10-propan-2-yl-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11545529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).