4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

C23H24Cl2FN3OS — CID 174340647

IUPAC4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCN(c2cccc(F)c2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C23H24Cl2FN3OS/c1-27-7-9-28(10-8-27)21-4-2-3-20(26)17(21)14-23-22(15-30)29(11-12-31-23)16-5-6-18(24)19(25)13-16/h2-6,13-15,22H,7-12H2,1H3
InChIKeyOVBYCKCQQXZJTQ-UHFFFAOYSA-N
MW480.44 g/mol
LogP5.05
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde

4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (PubChem CID 174340647) has the molecular formula C23H24Cl2FN3OS and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
PubChem CID174340647
Molecular FormulaC23H24Cl2FN3OS
Molecular Weight480.44 g/mol
Exact Mass479.10
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde
SMILESCN1CCN(c2cccc(F)c2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1
InChIInChI=1S/C23H24Cl2FN3OS/c1-27-7-9-28(10-8-27)21-4-2-3-20(26)17(21)14-23-22(15-30)29(11-12-31-23)16-5-6-18(24)19(25)13-16/h2-6,13-15,22H,7-12H2,1H3
InChIKeyOVBYCKCQQXZJTQ-UHFFFAOYSA-N
XLogP5.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde (CID 174340647) is 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is CN1CCN(c2cccc(F)c2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2C=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
The InChIKey is OVBYCKCQQXZJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN3OS/c1-27-7-9-28(10-8-27)21-4-2-3-20(26)17(21)14-23-22(15-30)29(11-12-31-23)16-5-6-18(24)19(25)13-16/h2-6,13-15,22H,7-12H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde?
4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde has a molecular weight of 480.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3-carbaldehyde is sourced from PubChem (CID 174340647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).