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

C19H18ClFN2OS — CID 175253557

IUPAC5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
SMILESCC(C)Oc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2
InChIInChI=1S/C19H18ClFN2OS/c1-11(2)24-18-8-17-14(7-16(18)21)19(22-9-12(10-25)23-17)13-5-3-4-6-15(13)20/h3-8,10-12,23H,9H2,1-2H3
InChIKeyBFRJMXKHHGQWMN-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.90
Rot. Bonds4

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

5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde (PubChem CID 175253557) has the molecular formula C19H18ClFN2OS and a molecular weight of 376.88 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
PubChem CID175253557
Molecular FormulaC19H18ClFN2OS
Molecular Weight376.88 g/mol
Exact Mass376.08
IUPAC Name5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
SMILESCC(C)Oc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2
InChIInChI=1S/C19H18ClFN2OS/c1-11(2)24-18-8-17-14(7-16(18)21)19(22-9-12(10-25)23-17)13-5-3-4-6-15(13)20/h3-8,10-12,23H,9H2,1-2H3
InChIKeyBFRJMXKHHGQWMN-UHFFFAOYSA-N
XLogP4.90
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

5-(2-chlorophenyl)-7-fluoro-8-propoxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde
CID 175253555
5-(2-chlorophenyl)-7-iodo-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 174272501
5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135398512
7-bromo-5-(2-chlorophenyl)-8-methoxy-2,3-dihydro-1H-1,4-benzodiazepine
CID 142688270
[(1E)-1-[5-(2-chlorophenyl)-7-fluoro-8-methoxy-1,2-dihydro-1,4-benzodiazepin-3-ylidene]ethyl]hydrazine
CID 143211386
6,7-dichloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-carbaldehyde
CID 175405978
4-chloro-2-cyclopropyl-6-(2-propan-2-yloxyphenyl)pyrimidine
CID 80952311
6-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-2,4-dimethyl-3-sulfanylidene-1,2,4-triazin-5-one
CID 139758249
1-chloro-2-propan-2-yloxybenzene;ethane
CID 143368114
2-(3-fluoro-4-propan-2-yloxyphenyl)piperidine
CID 82291972
(3Z)-5-(2-chlorophenyl)-3-ethylidene-7-fluoro-2,8-dimethoxy-1,4-benzodiazepine
CID 143847590
1,5-difluoro-2-methoxy-4-propan-2-yloxybenzene
CID 164894496

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde (CID 175253557) is 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde is CC(C)Oc1cc2c(cc1F)C(c1ccccc1Cl)=NCC(C=S)N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
The InChIKey is BFRJMXKHHGQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2OS/c1-11(2)24-18-8-17-14(7-16(18)21)19(22-9-12(10-25)23-17)13-5-3-4-6-15(13)20/h3-8,10-12,23H,9H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde?
5-(2-chlorophenyl)-7-fluoro-8-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde has a molecular weight of 376.88 g/mol, XLogP of 4.90, 4 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-propan-2-yloxy-2,3-dihydro-1H-1,4-benzodiazepine-2-carbothialdehyde is sourced from PubChem (CID 175253557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).