(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal

C21H18ClNOS — CID 143446650

IUPAC(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal
SMILESCC1=C(C/C=C\CC=O)Sc2ccccc2C(c2cccc(Cl)c2)=N1
InChIInChI=1S/C21H18ClNOS/c1-15-19(11-3-2-6-13-24)25-20-12-5-4-10-18(20)21(23-15)16-8-7-9-17(22)14-16/h2-5,7-10,12-14H,6,11H2,1H3/b3-2-
InChIKeyFNWFCIVQLCYOFI-IHWYPQMZSA-N
MW367.90 g/mol
LogP6.05
Rot. Bonds5

About (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal

(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal (PubChem CID 143446650) has the molecular formula C21H18ClNOS and a molecular weight of 367.90 g/mol. Its IUPAC name is (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal.

Molecular Properties

Compound Name(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal
PubChem CID143446650
Molecular FormulaC21H18ClNOS
Molecular Weight367.90 g/mol
Exact Mass367.08
IUPAC Name(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal
SMILESCC1=C(C/C=C\CC=O)Sc2ccccc2C(c2cccc(Cl)c2)=N1
InChIInChI=1S/C21H18ClNOS/c1-15-19(11-3-2-6-13-24)25-20-12-5-4-10-18(20)21(23-15)16-8-7-9-17(22)14-16/h2-5,7-10,12-14H,6,11H2,1H3/b3-2-
InChIKeyFNWFCIVQLCYOFI-IHWYPQMZSA-N
XLogP6.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.90
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-methylethanamine;6-phenylbenzo[b][1,4]benzothiazepine-3-carbaldehyde
CID 145482778
5-(3-chlorophenyl)-2,3-dimethyl-1,4-benzoxazepine
CID 143446529
6-(3-chlorophenyl)-N-[(5-methylfuran-2-yl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 42642265
6-(3-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482485
6-(3-chlorophenyl)-N-[1-(4-ethylanilino)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140513848
2-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]acetaldehyde
CID 115091752
1-chloro-3-(2-phenylphenyl)benzene
CID 69293962
4-(3-chlorophenyl)-5-methyl-3H-pyrrole
CID 118683231
3-bromo-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine
CID 58871953
5-(3-fluorophenyl)-3-methyl-1,4-benzothiazepine
CID 143446132
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 2243734
N-[2-(3-chlorophenyl)-6-methylphenyl]formamide
CID 102337971

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal?
The IUPAC name of (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal (CID 143446650) is (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal.
What is the SMILES notation for (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal?
The canonical SMILES for (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal is CC1=C(C/C=C\CC=O)Sc2ccccc2C(c2cccc(Cl)c2)=N1.
What is the InChIKey of (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal?
The InChIKey is FNWFCIVQLCYOFI-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H18ClNOS/c1-15-19(11-3-2-6-13-24)25-20-12-5-4-10-18(20)21(23-15)16-8-7-9-17(22)14-16/h2-5,7-10,12-14H,6,11H2,1H3/b3-2-.
What are the key properties of (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal?
(Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal has a molecular weight of 367.90 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[5-(3-chlorophenyl)-3-methyl-1,4-benzothiazepin-2-yl]pent-3-enal is sourced from PubChem (CID 143446650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).