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

C16H15ClN4O4S — CID 11524055

IUPAC8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N)cc2c1Oc1c(Cl)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C16H15ClN4O4S/c1-7-2-10(18)3-9-6-26(23,24)12-5-8(15(22)21-16(19)20)4-11(17)14(12)25-13(7)9/h2-5H,6,18H2,1H3,(H4,19,20,21,22)
InChIKeyGBUINGGOYUIJSM-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.72
Rot. Bonds1

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

8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11524055) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11524055
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(N)cc2c1Oc1c(Cl)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2
InChIInChI=1S/C16H15ClN4O4S/c1-7-2-10(18)3-9-6-26(23,24)12-5-8(15(22)21-16(19)20)4-11(17)14(12)25-13(7)9/h2-5H,6,18H2,1H3,(H4,19,20,21,22)
InChIKeyGBUINGGOYUIJSM-UHFFFAOYSA-N
XLogP1.72
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11524055) is 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(N)cc2c1Oc1c(Cl)cc(C(=O)N=C(N)N)cc1S(=O)(=O)C2.
What is the InChIKey of 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is GBUINGGOYUIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-7-2-10(18)3-9-6-26(23,24)12-5-8(15(22)21-16(19)20)4-11(17)14(12)25-13(7)9/h2-5H,6,18H2,1H3,(H4,19,20,21,22).
What are the key properties of 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 394.84 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-chloro-N-(diaminomethylidene)-10-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11524055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).