1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one

C18H19ClN2OS2 — CID 18275591

IUPAC1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H19ClN2OS2/c1-13-15(19)7-3-8-16(13)20-18-21(10-12-24-18)17(22)9-2-5-14-6-4-11-23-14/h3-4,6-8,11H,2,5,9-10,12H2,1H3/b20-18-
InChIKeyPITZZUHDKPAZPQ-ZZEZOPTASA-N
MW378.95 g/mol
LogP5.30
Rot. Bonds5

About 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one

1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 18275591) has the molecular formula C18H19ClN2OS2 and a molecular weight of 378.95 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID18275591
Molecular FormulaC18H19ClN2OS2
Molecular Weight378.95 g/mol
Exact Mass378.06
IUPAC Name1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one
SMILESCc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H19ClN2OS2/c1-13-15(19)7-3-8-16(13)20-18-21(10-12-24-18)17(22)9-2-5-14-6-4-11-23-14/h3-4,6-8,11H,2,5,9-10,12H2,1H3/b20-18-
InChIKeyPITZZUHDKPAZPQ-ZZEZOPTASA-N
XLogP5.30
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.95
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one (CID 18275591) is 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCCc1cccs1.
What is the InChIKey of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is PITZZUHDKPAZPQ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19ClN2OS2/c1-13-15(19)7-3-8-16(13)20-18-21(10-12-24-18)17(22)9-2-5-14-6-4-11-23-14/h3-4,6-8,11H,2,5,9-10,12H2,1H3/b20-18-.
What are the key properties of 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one?
1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 378.95 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 18275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).