3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole

C27H29N3S2 — CID 143137231

IUPAC3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole
SMILESCCCc1ccc(/N=C2\SCCN2Cc2ccccc2)cc1.Cc1nc2ccccc2s1
InChIInChI=1S/C19H22N2S.C8H7NS/c1-2-6-16-9-11-18(12-10-16)20-19-21(13-14-22-19)15-17-7-4-3-5-8-17;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,7-12H,2,6,13-15H2,1H3;2-5H,1H3/b20-19-;
InChIKeyHLCZTCFNEAEKQP-BLTQDSCZSA-N
MW459.68 g/mol
LogP7.48
Rot. Bonds5

About 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole

3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole (PubChem CID 143137231) has the molecular formula C27H29N3S2 and a molecular weight of 459.68 g/mol. Its IUPAC name is 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole
PubChem CID143137231
Molecular FormulaC27H29N3S2
Molecular Weight459.68 g/mol
Exact Mass459.18
IUPAC Name3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole
SMILESCCCc1ccc(/N=C2\SCCN2Cc2ccccc2)cc1.Cc1nc2ccccc2s1
InChIInChI=1S/C19H22N2S.C8H7NS/c1-2-6-16-9-11-18(12-10-16)20-19-21(13-14-22-19)15-17-7-4-3-5-8-17;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,7-12H,2,6,13-15H2,1H3;2-5H,1H3/b20-19-;
InChIKeyHLCZTCFNEAEKQP-BLTQDSCZSA-N
XLogP7.48
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.68
LogP ≤ 57.48
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 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole?
The IUPAC name of 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole (CID 143137231) is 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole.
What is the SMILES notation for 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole?
The canonical SMILES for 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole is CCCc1ccc(/N=C2\SCCN2Cc2ccccc2)cc1.Cc1nc2ccccc2s1.
What is the InChIKey of 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole?
The InChIKey is HLCZTCFNEAEKQP-BLTQDSCZSA-N. The full InChI is InChI=1S/C19H22N2S.C8H7NS/c1-2-6-16-9-11-18(12-10-16)20-19-21(13-14-22-19)15-17-7-4-3-5-8-17;1-6-9-7-4-2-3-5-8(7)10-6/h3-5,7-12H,2,6,13-15H2,1H3;2-5H,1H3/b20-19-;.
What are the key properties of 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole?
3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole has a molecular weight of 459.68 g/mol, XLogP of 7.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(4-propylphenyl)-1,3-thiazolidin-2-imine;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 143137231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).