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

C15H12Cl2N4O4S — CID 11538908

IUPAC8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1cc(Cl)c2c(c1)S(=O)(=O)Cc1cc(N)cc(Cl)c1O2
InChIInChI=1S/C15H12Cl2N4O4S/c16-9-2-6(14(22)21-15(19)20)3-11-13(9)25-12-7(5-26(11,23)24)1-8(18)4-10(12)17/h1-4H,5,18H2,(H4,19,20,21,22)
InChIKeySTOMUECMNOJEBH-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.07
Rot. Bonds1

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

8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11538908) has the molecular formula C15H12Cl2N4O4S and a molecular weight of 415.26 g/mol. Its IUPAC name is 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11538908
Molecular FormulaC15H12Cl2N4O4S
Molecular Weight415.26 g/mol
Exact Mass414.00
IUPAC Name8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESNC(N)=NC(=O)c1cc(Cl)c2c(c1)S(=O)(=O)Cc1cc(N)cc(Cl)c1O2
InChIInChI=1S/C15H12Cl2N4O4S/c16-9-2-6(14(22)21-15(19)20)3-11-13(9)25-12-7(5-26(11,23)24)1-8(18)4-10(12)17/h1-4H,5,18H2,(H4,19,20,21,22)
InChIKeySTOMUECMNOJEBH-UHFFFAOYSA-N
XLogP2.07
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.07
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-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11538908) is 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is NC(N)=NC(=O)c1cc(Cl)c2c(c1)S(=O)(=O)Cc1cc(N)cc(Cl)c1O2.
What is the InChIKey of 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is STOMUECMNOJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O4S/c16-9-2-6(14(22)21-15(19)20)3-11-13(9)25-12-7(5-26(11,23)24)1-8(18)4-10(12)17/h1-4H,5,18H2,(H4,19,20,21,22).
What are the key properties of 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 415.26 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,10-dichloro-N-(diaminomethylidene)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11538908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).