4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol

C29H23ClN2O2S — CID 135936985

IUPAC4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1ccc(N/C=C2\C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2Cl)cc1
InChIInChI=1S/C29H23ClN2O2S/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-18,29,31,33H,1H3/b24-18+
InChIKeyHGGQMMOPRXXORD-HKOYGPOVSA-N
MW499.04 g/mol
LogP8.02
Rot. Bonds5

About 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol

4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol (PubChem CID 135936985) has the molecular formula C29H23ClN2O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol
PubChem CID135936985
Molecular FormulaC29H23ClN2O2S
Molecular Weight499.04 g/mol
Exact Mass498.12
IUPAC Name4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol
SMILESCOc1ccc(N/C=C2\C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2Cl)cc1
InChIInChI=1S/C29H23ClN2O2S/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-18,29,31,33H,1H3/b24-18+
InChIKeyHGGQMMOPRXXORD-HKOYGPOVSA-N
XLogP8.02
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806
2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 135937278
4-[2-(2-chlorophenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
CID 135937319
N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
4-[(E)-[3-(4-methoxyphenyl)-1,4-benzothiazin-2-ylidene]methyl]-N,N-dimethylaniline
CID 134916050
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
2-(4-methoxyphenyl)-3H-indole-3-carbaldehyde
CID 174973415
1,2-dichlorobenzene;1-methoxy-4-methylbenzene
CID 158750380
ethane;4-(4-methoxyphenyl)phenol
CID 161219857
benzene-1,2-diol;4-methoxyphenol
CID 70292826
4-chloro-2-[2-(2-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-(hydroxymethyl)phenol
CID 135529961

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol?
The IUPAC name of 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol (CID 135936985) is 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol.
What is the SMILES notation for 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol?
The canonical SMILES for 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol is COc1ccc(N/C=C2\C(c3ccc(O)cc3)=Nc3ccccc3SC2c2ccccc2Cl)cc1.
What is the InChIKey of 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol?
The InChIKey is HGGQMMOPRXXORD-HKOYGPOVSA-N. The full InChI is InChI=1S/C29H23ClN2O2S/c1-34-22-16-12-20(13-17-22)31-18-24-28(19-10-14-21(33)15-11-19)32-26-8-4-5-9-27(26)35-29(24)23-6-2-3-7-25(23)30/h2-18,29,31,33H,1H3/b24-18+.
What are the key properties of 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol?
4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol has a molecular weight of 499.04 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-2-(2-chlorophenyl)-3-[(4-methoxyanilino)methylidene]-1,5-benzothiazepin-4-yl]phenol is sourced from PubChem (CID 135936985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).