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

C18H19ClN4O4S — CID 11589890

IUPAC10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(C)C)cc1CS2(=O)=O
InChIInChI=1S/C18H19ClN4O4S/c1-9-4-10(17(24)22-18(20)21)6-14-15(9)27-16-11(8-28(14,25)26)5-12(23(2)3)7-13(16)19/h4-7H,8H2,1-3H3,(H4,20,21,22,24)
InChIKeyCIXPYAJJRPRMFM-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.21
Rot. Bonds2

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

10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11589890) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11589890
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(C)C)cc1CS2(=O)=O
InChIInChI=1S/C18H19ClN4O4S/c1-9-4-10(17(24)22-18(20)21)6-14-15(9)27-16-11(8-28(14,25)26)5-12(23(2)3)7-13(16)19/h4-7H,8H2,1-3H3,(H4,20,21,22,24)
InChIKeyCIXPYAJJRPRMFM-UHFFFAOYSA-N
XLogP2.21
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.21
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 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11589890) is 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N(C)C)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is CIXPYAJJRPRMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-9-4-10(17(24)22-18(20)21)6-14-15(9)27-16-11(8-28(14,25)26)5-12(23(2)3)7-13(16)19/h4-7H,8H2,1-3H3,(H4,20,21,22,24).
What are the key properties of 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-8-(dimethylamino)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11589890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).