3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile

C20H21N3OS — CID 142007050

IUPAC3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(O)cc2)N1C
InChIInChI=1S/C20H21N3OS/c1-3-16-10-15(12-21)6-9-19(16)22-20-23(2)17(13-25-20)11-14-4-7-18(24)8-5-14/h4-10,17,24H,3,11,13H2,1-2H3/b22-20-/t17-/m0/s1
InChIKeyKSZRLJNEWDRUQN-WXVFVKJXSA-N
MW351.48 g/mol
LogP4.10
Rot. Bonds4

About 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile

3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile (PubChem CID 142007050) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile.

Molecular Properties

Compound Name3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
PubChem CID142007050
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(O)cc2)N1C
InChIInChI=1S/C20H21N3OS/c1-3-16-10-15(12-21)6-9-19(16)22-20-23(2)17(13-25-20)11-14-4-7-18(24)8-5-14/h4-10,17,24H,3,11,13H2,1-2H3/b22-20-/t17-/m0/s1
InChIKeyKSZRLJNEWDRUQN-WXVFVKJXSA-N
XLogP4.10
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
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-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The IUPAC name of 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile (CID 142007050) is 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile.
What is the SMILES notation for 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The canonical SMILES for 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile is CCc1cc(C#N)ccc1/N=C1\SC[C@H](Cc2ccc(O)cc2)N1C.
What is the InChIKey of 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
The InChIKey is KSZRLJNEWDRUQN-WXVFVKJXSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-3-16-10-15(12-21)6-9-19(16)22-20-23(2)17(13-25-20)11-14-4-7-18(24)8-5-14/h4-10,17,24H,3,11,13H2,1-2H3/b22-20-/t17-/m0/s1.
What are the key properties of 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile?
3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile has a molecular weight of 351.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[(4S)-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,3-thiazolidin-2-ylidene]amino]benzonitrile is sourced from PubChem (CID 142007050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).