5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde

C19H18ClFN2OS — CID 175253555

IUPAC5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
SMILESCCCOc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2
InChIInChI=1S/C19H18ClFN2OS/c1-2-7-24-18-9-17-14(8-16(18)21)19(22-10-12(11-25)23-17)13-5-3-4-6-15(13)20/h3-6,8-9,11-12,23H,2,7,10H2,1H3
InChIKeyYUXBTXBHAVZPRZ-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.90
Rot. Bonds5

About 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde

5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde (PubChem CID 175253555) has the molecular formula C19H18ClFN2OS and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
PubChem CID175253555
Molecular FormulaC19H18ClFN2OS
Molecular Weight376.88 g/mol
Exact Mass376.08
IUPAC Name5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
SMILESCCCOc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2
InChIInChI=1S/C19H18ClFN2OS/c1-2-7-24-18-9-17-14(8-16(18)21)19(22-10-12(11-25)23-17)13-5-3-4-6-15(13)20/h3-6,8-9,11-12,23H,2,7,10H2,1H3
InChIKeyYUXBTXBHAVZPRZ-UHFFFAOYSA-N
XLogP4.90
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
CID 175253557
3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-4-propoxy-1H-indazole
CID 91541039
7-bromo-5-(2-chlorophenyl)-8-methoxy-2,3-dihydro-1H-1,4-benzodiazepine
CID 142688270
1-N-(2-chlorophenyl)-4-fluoro-5-propoxybenzene-1,2-diamine
CID 63592569
[(1E)-1-[5-(2-chlorophenyl)-7-fluoro-8-methoxy-1,2-dihydro-1,4-benzodiazepin-3-ylidene]ethyl]hydrazine
CID 143211386
1-bromo-2-chloro-5-fluoro-4-propoxybenzene
CID 163198209
2-fluoro-4-(2-fluorophenyl)-1-propoxybenzene
CID 174492898
1-chloro-2-fluoro-3-propoxybenzene
CID 125116301
5-methoxy-6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521547
6-(2-propoxyphenyl)-1H-pyrimidine-4-thione
CID 106521585
1-[5-(2-chlorophenyl)-8-ethoxy-7-fluoro-2-methylsulfanyl-1,4-benzodiazepin-3-ylidene]-N,N-dimethylethanamine
CID 71016681
5-(2-chlorophenyl)-8-pentyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile;methane
CID 143211327

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde (CID 175253555) is 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde is CCCOc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The InChIKey is YUXBTXBHAVZPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2OS/c1-2-7-24-18-9-17-14(8-16(18)21)19(22-10-12(11-25)23-17)13-5-3-4-6-15(13)20/h3-6,8-9,11-12,23H,2,7,10H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde has a molecular weight of 376.88 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde is sourced from PubChem (CID 175253555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).