4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile

C21H23N3S2 — CID 142007031

IUPAC4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SC[C@H](CSCc2ccccc2)N1C
InChIInChI=1S/C21H23N3S2/c1-3-18-11-17(12-22)9-10-20(18)23-21-24(2)19(15-26-21)14-25-13-16-7-5-4-6-8-16/h4-11,19H,3,13-15H2,1-2H3/b23-21-/t19-/m0/s1
InChIKeyFAYPETVBDPZECD-XHEFNCKESA-N
MW381.57 g/mol
LogP5.09
Rot. Bonds6

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

4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (PubChem CID 142007031) has the molecular formula C21H23N3S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
PubChem CID142007031
Molecular FormulaC21H23N3S2
Molecular Weight381.57 g/mol
Exact Mass381.13
IUPAC Name4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1/N=C1\SC[C@H](CSCc2ccccc2)N1C
InChIInChI=1S/C21H23N3S2/c1-3-18-11-17(12-22)9-10-20(18)23-21-24(2)19(15-26-21)14-25-13-16-7-5-4-6-8-16/h4-11,19H,3,13-15H2,1-2H3/b23-21-/t19-/m0/s1
InChIKeyFAYPETVBDPZECD-XHEFNCKESA-N
XLogP5.09
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 55.09
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 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The IUPAC name of 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile (CID 142007031) is 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile.
What is the SMILES notation for 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The canonical SMILES for 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is CCc1cc(C#N)ccc1/N=C1\SC[C@H](CSCc2ccccc2)N1C.
What is the InChIKey of 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
The InChIKey is FAYPETVBDPZECD-XHEFNCKESA-N. The full InChI is InChI=1S/C21H23N3S2/c1-3-18-11-17(12-22)9-10-20(18)23-21-24(2)19(15-26-21)14-25-13-16-7-5-4-6-8-16/h4-11,19H,3,13-15H2,1-2H3/b23-21-/t19-/m0/s1.
What are the key properties of 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile?
4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile has a molecular weight of 381.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(benzylsulfanylmethyl)-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-ethylbenzonitrile is sourced from PubChem (CID 142007031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).