4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile

C19H18ClN3S — CID 59113046

IUPAC4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H18ClN3S/c1-13-9-15(11-21)5-8-18(13)22-19-23(2)17(12-24-19)10-14-3-6-16(20)7-4-14/h3-9,17H,10,12H2,1-2H3/b22-19-/t17-/m0/s1
InChIKeyQMZSGFJENSQVQT-UBZKEQBWSA-N
MW355.89 g/mol
LogP4.80
Rot. Bonds3

About 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile

4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile (PubChem CID 59113046) has the molecular formula C19H18ClN3S and a molecular weight of 355.89 g/mol. Its IUPAC name is 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile
PubChem CID59113046
Molecular FormulaC19H18ClN3S
Molecular Weight355.89 g/mol
Exact Mass355.09
IUPAC Name4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(Cl)cc2)N1C
InChIInChI=1S/C19H18ClN3S/c1-13-9-15(11-21)5-8-18(13)22-19-23(2)17(12-24-19)10-14-3-6-16(20)7-4-14/h3-9,17H,10,12H2,1-2H3/b22-19-/t17-/m0/s1
InChIKeyQMZSGFJENSQVQT-UBZKEQBWSA-N
XLogP4.80
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 54.80
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)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile?
The IUPAC name of 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile (CID 59113046) is 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(Cl)cc2)N1C.
What is the InChIKey of 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile?
The InChIKey is QMZSGFJENSQVQT-UBZKEQBWSA-N. The full InChI is InChI=1S/C19H18ClN3S/c1-13-9-15(11-21)5-8-18(13)22-19-23(2)17(12-24-19)10-14-3-6-16(20)7-4-14/h3-9,17H,10,12H2,1-2H3/b22-19-/t17-/m0/s1.
What are the key properties of 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile?
4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile has a molecular weight of 355.89 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-[(4-chlorophenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzonitrile is sourced from PubChem (CID 59113046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).