10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C24H31ClN6O5S — CID 11497662

IUPAC10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCN3CCN(CCO)CC3)cc1CS2(=O)=O
InChIInChI=1S/C24H31ClN6O5S/c1-15-10-16(23(33)29-24(26)27)12-20-21(15)36-22-17(14-37(20,34)35)11-18(13-19(22)25)28-2-3-30-4-6-31(7-5-30)8-9-32/h10-13,28,32H,2-9,14H2,1H3,(H4,26,27,29,33)
InChIKeyXVKDOCKSHBOWFB-UHFFFAOYSA-N
MW551.07 g/mol
LogP1.16
Rot. Bonds7

About 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11497662) has the molecular formula C24H31ClN6O5S and a molecular weight of 551.07 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11497662
Molecular FormulaC24H31ClN6O5S
Molecular Weight551.07 g/mol
Exact Mass550.18
IUPAC Name10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCN3CCN(CCO)CC3)cc1CS2(=O)=O
InChIInChI=1S/C24H31ClN6O5S/c1-15-10-16(23(33)29-24(26)27)12-20-21(15)36-22-17(14-37(20,34)35)11-18(13-19(22)25)28-2-3-30-4-6-31(7-5-30)8-9-32/h10-13,28,32H,2-9,14H2,1H3,(H4,26,27,29,33)
InChIKeyXVKDOCKSHBOWFB-UHFFFAOYSA-N
XLogP1.16
TPSA163.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.07
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11497662) is 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(NCCN3CCN(CCO)CC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is XVKDOCKSHBOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O5S/c1-15-10-16(23(33)29-24(26)27)12-20-21(15)36-22-17(14-37(20,34)35)11-18(13-19(22)25)28-2-3-30-4-6-31(7-5-30)8-9-32/h10-13,28,32H,2-9,14H2,1H3,(H4,26,27,29,33).
What are the key properties of 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 551.07 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-8-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylamino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11497662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).