8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide

C18H19ClN4O4S — CID 146033200

IUPAC8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N)cc1C(C)(C)S2(=O)=O
InChIInChI=1S/C18H19ClN4O4S/c1-8-4-9(16(24)23-17(21)22)5-13-14(8)27-15-11(6-10(20)7-12(15)19)18(2,3)28(13,25)26/h4-7H,20H2,1-3H3,(H4,21,22,23,24)
InChIKeySFIODAKHTOKTDW-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.46
Rot. Bonds1

About 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide

8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 146033200) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID146033200
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N)cc1C(C)(C)S2(=O)=O
InChIInChI=1S/C18H19ClN4O4S/c1-8-4-9(16(24)23-17(21)22)5-13-14(8)27-15-11(6-10(20)7-12(15)19)18(2,3)28(13,25)26/h4-7H,20H2,1-3H3,(H4,21,22,23,24)
InChIKeySFIODAKHTOKTDW-UHFFFAOYSA-N
XLogP2.46
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.46
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-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide (CID 146033200) is 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N)cc1C(C)(C)S2(=O)=O.
What is the InChIKey of 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is SFIODAKHTOKTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c1-8-4-9(16(24)23-17(21)22)5-13-14(8)27-15-11(6-10(20)7-12(15)19)18(2,3)28(13,25)26/h4-7H,20H2,1-3H3,(H4,21,22,23,24).
What are the key properties of 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide?
8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.46, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-10-chloro-N-(diaminomethylidene)-1,6,6-trimethyl-5,5-dioxobenzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 146033200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).