(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine

C29H34ClN7O5S — CID 174642262

IUPAC(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
SMILESCCCS(=O)(=O)N1CCC1.CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
InChIInChI=1S/C23H21ClN6O3.C6H13NO2S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-2-6-10(8,9)7-4-3-5-7/h2-7,12,14H,8-11,13H2,1H3;2-6H2,1H3/b19-14-;
InChIKeyOIWMUVKYRSBFSG-YEBWQKSTSA-N
MW628.16 g/mol
LogP3.37
Rot. Bonds6

About (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine

(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine (PubChem CID 174642262) has the molecular formula C29H34ClN7O5S and a molecular weight of 628.16 g/mol. Its IUPAC name is (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine.

Molecular Properties

Compound Name(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
PubChem CID174642262
Molecular FormulaC29H34ClN7O5S
Molecular Weight628.16 g/mol
Exact Mass627.20
IUPAC Name(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine
SMILESCCCS(=O)(=O)N1CCC1.CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
InChIInChI=1S/C23H21ClN6O3.C6H13NO2S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-2-6-10(8,9)7-4-3-5-7/h2-7,12,14H,8-11,13H2,1H3;2-6H2,1H3/b19-14-;
InChIKeyOIWMUVKYRSBFSG-YEBWQKSTSA-N
XLogP3.37
TPSA132.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;copper
CID 174501592
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydron;chloride
CID 174964618
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
CID 174775710
2-(chloromethyl)oxirane;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 174965743
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045840
(2E)-6-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 3036449
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862
2-[(4-methylpiperazin-1-yl)methylidene]-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 75283060
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456
5-(2-chlorophenyl)-3-(diethylaminomethylidene)-1-[2-(dimethylamino)ethyl]-7-nitro-1,4-benzodiazepin-2-one
CID 152751335
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine?
The IUPAC name of (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine (CID 174642262) is (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine.
What is the SMILES notation for (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine?
The canonical SMILES for (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine is CCCS(=O)(=O)N1CCC1.CN1CCN(/C=C2\N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1.
What is the InChIKey of (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine?
The InChIKey is OIWMUVKYRSBFSG-YEBWQKSTSA-N. The full InChI is InChI=1S/C23H21ClN6O3.C6H13NO2S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-2-6-10(8,9)7-4-3-5-7/h2-7,12,14H,8-11,13H2,1H3;2-6H2,1H3/b19-14-;.
What are the key properties of (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine?
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine has a molecular weight of 628.16 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;1-propylsulfonylazetidine is sourced from PubChem (CID 174642262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).