4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile

C19H26ClN3S — CID 59113183

IUPAC4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C19H26ClN3S/c1-12(2)6-16-11-24-19(23(16)10-13(3)4)22-18-14(5)7-15(9-21)8-17(18)20/h7-8,12-13,16H,6,10-11H2,1-5H3/b22-19-/t16-/m0/s1
InChIKeyIGFASKZMYSXQAY-VFOOBRQFSA-N
MW363.96 g/mol
LogP5.63
Rot. Bonds5

About 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile

4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile (PubChem CID 59113183) has the molecular formula C19H26ClN3S and a molecular weight of 363.96 g/mol. Its IUPAC name is 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile
PubChem CID59113183
Molecular FormulaC19H26ClN3S
Molecular Weight363.96 g/mol
Exact Mass363.15
IUPAC Name4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Cl)c1/N=C1\SC[C@H](CC(C)C)N1CC(C)C
InChIInChI=1S/C19H26ClN3S/c1-12(2)6-16-11-24-19(23(16)10-13(3)4)22-18-14(5)7-15(9-21)8-17(18)20/h7-8,12-13,16H,6,10-11H2,1-5H3/b22-19-/t16-/m0/s1
InChIKeyIGFASKZMYSXQAY-VFOOBRQFSA-N
XLogP5.63
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.96
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile?
The IUPAC name of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile (CID 59113183) is 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile.
What is the SMILES notation for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile?
The canonical SMILES for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile is Cc1cc(C#N)cc(Cl)c1/N=C1\SC[C@H](CC(C)C)N1CC(C)C.
What is the InChIKey of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile?
The InChIKey is IGFASKZMYSXQAY-VFOOBRQFSA-N. The full InChI is InChI=1S/C19H26ClN3S/c1-12(2)6-16-11-24-19(23(16)10-13(3)4)22-18-14(5)7-15(9-21)8-17(18)20/h7-8,12-13,16H,6,10-11H2,1-5H3/b22-19-/t16-/m0/s1.
What are the key properties of 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile?
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile has a molecular weight of 363.96 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-chloro-5-methylbenzonitrile is sourced from PubChem (CID 59113183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).