4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol

C21H14Cl2N2O3S — CID 10939194

IUPAC4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3Cl)=Nc3cc(O)ccc3S2)cc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-13-3-7-16(17(23)9-13)18-11-21(12-1-4-14(5-2-12)25(27)28)29-20-8-6-15(26)10-19(20)24-18/h1-10,21,26H,11H2
InChIKeyMJROMIHZFWQALB-UHFFFAOYSA-N
MW445.33 g/mol
LogP6.97
Rot. Bonds3

About 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol

4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol (PubChem CID 10939194) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
PubChem CID10939194
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
SMILESO=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3Cl)=Nc3cc(O)ccc3S2)cc1
InChIInChI=1S/C21H14Cl2N2O3S/c22-13-3-7-16(17(23)9-13)18-11-21(12-1-4-14(5-2-12)25(27)28)29-20-8-6-15(26)10-19(20)24-18/h1-10,21,26H,11H2
InChIKeyMJROMIHZFWQALB-UHFFFAOYSA-N
XLogP6.97
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-chloro-2-hydroxy-4-methylphenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol
CID 135533276
4-[2-(4-hydroxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]benzene-1,3-diol
CID 136700365
2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896769
3-[2-(4-chlorophenyl)-7-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-4-hydroxy-6-methylpyran-2-one
CID 135400390
4-chloro-2-[2-(4-fluorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-5-methylphenol
CID 135905686
6-chloro-N,N-dimethyl-4-(4-nitrophenyl)-3,4-dihydroisoquinolin-1-amine
CID 66773007
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
2-[(5R)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-nitrophenolate
CID 6945530
(6aR,7S)-7-(4-nitrophenyl)-5,6,6a,7-tetrahydronaphtho[2,1-c][1,5]benzothiazepine
CID 6975712

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol (CID 10939194) is 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol is O=[N+]([O-])c1ccc(C2CC(c3ccc(Cl)cc3Cl)=Nc3cc(O)ccc3S2)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
The InChIKey is MJROMIHZFWQALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c22-13-3-7-16(17(23)9-13)18-11-21(12-1-4-14(5-2-12)25(27)28)29-20-8-6-15(26)10-19(20)24-18/h1-10,21,26H,11H2.
What are the key properties of 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol?
4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol has a molecular weight of 445.33 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-7-ol is sourced from PubChem (CID 10939194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).