7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid

C21H24ClN3O5S — CID 171379105

IUPAC7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid
SMILESCN1c2ccccc2C(N(CCCCCCC(=O)O)N=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C21H24ClN3O5S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)31(24,29)30)25(23-28)13-7-3-2-4-10-20(26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13H2,1H3,(H,26,27)
InChIKeyTZKIDOHRUQKRCX-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.59
Rot. Bonds9

About 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid

7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid (PubChem CID 171379105) has the molecular formula C21H24ClN3O5S and a molecular weight of 465.96 g/mol. Its IUPAC name is 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid
PubChem CID171379105
Molecular FormulaC21H24ClN3O5S
Molecular Weight465.96 g/mol
Exact Mass465.11
IUPAC Name7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid
SMILESCN1c2ccccc2C(N(CCCCCCC(=O)O)N=O)c2ccc(Cl)cc2S1(=O)=O
InChIInChI=1S/C21H24ClN3O5S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)31(24,29)30)25(23-28)13-7-3-2-4-10-20(26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13H2,1H3,(H,26,27)
InChIKeyTZKIDOHRUQKRCX-UHFFFAOYSA-N
XLogP4.59
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid?
The IUPAC name of 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid (CID 171379105) is 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid.
What is the SMILES notation for 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid?
The canonical SMILES for 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid is CN1c2ccccc2C(N(CCCCCCC(=O)O)N=O)c2ccc(Cl)cc2S1(=O)=O.
What is the InChIKey of 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid?
The InChIKey is TZKIDOHRUQKRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S/c1-24-18-9-6-5-8-16(18)21(17-12-11-15(22)14-19(17)31(24,29)30)25(23-28)13-7-3-2-4-10-20(26)27/h5-6,8-9,11-12,14,21H,2-4,7,10,13H2,1H3,(H,26,27).
What are the key properties of 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid?
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid has a molecular weight of 465.96 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)-nitrosoamino]heptanoic acid is sourced from PubChem (CID 171379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).