10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C21H24ClN5O4S — CID 146033216

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(C)CC3)cc1CS2(=O)=O
InChIInChI=1S/C21H24ClN5O4S/c1-12-7-13(20(28)25-21(23)24)9-17-18(12)31-19-14(11-32(17,29)30)8-15(10-16(19)22)27-5-3-26(2)4-6-27/h7-10H,3-6,11H2,1-2H3,(H4,23,24,25,28)
InChIKeyPZUYIPAWOKVPRC-UHFFFAOYSA-N
MW477.97 g/mol
LogP1.89
Rot. Bonds2

About 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 146033216) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID146033216
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(C)CC3)cc1CS2(=O)=O
InChIInChI=1S/C21H24ClN5O4S/c1-12-7-13(20(28)25-21(23)24)9-17-18(12)31-19-14(11-32(17,29)30)8-15(10-16(19)22)27-5-3-26(2)4-6-27/h7-10H,3-6,11H2,1-2H3,(H4,23,24,25,28)
InChIKeyPZUYIPAWOKVPRC-UHFFFAOYSA-N
XLogP1.89
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 146033216) is 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(N3CCN(C)CC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is PZUYIPAWOKVPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-12-7-13(20(28)25-21(23)24)9-17-18(12)31-19-14(11-32(17,29)30)8-15(10-16(19)22)27-5-3-26(2)4-6-27/h7-10H,3-6,11H2,1-2H3,(H4,23,24,25,28).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 477.97 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-8-(4-methylpiperazin-1-yl)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 146033216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).