1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride

C17H25ClN2OS — CID 159573540

IUPAC1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc(C(C)=O)cc2C)N1C.Cl
InChIInChI=1S/C17H24N2OS.ClH/c1-6-11(2)16-10-21-17(19(16)5)18-15-8-7-14(13(4)20)9-12(15)3;/h7-9,11,16H,6,10H2,1-5H3;1H/b18-17-;/t11?,16-;/m1./s1
InChIKeySUIHRLWETZSBHV-VDXFPEQASA-N
MW340.92 g/mol
LogP4.70
Rot. Bonds4

About 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride

1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride (PubChem CID 159573540) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride
PubChem CID159573540
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC Name1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride
SMILESCCC(C)[C@H]1CS/C(=N\c2ccc(C(C)=O)cc2C)N1C.Cl
InChIInChI=1S/C17H24N2OS.ClH/c1-6-11(2)16-10-21-17(19(16)5)18-15-8-7-14(13(4)20)9-12(15)3;/h7-9,11,16H,6,10H2,1-5H3;1H/b18-17-;/t11?,16-;/m1./s1
InChIKeySUIHRLWETZSBHV-VDXFPEQASA-N
XLogP4.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 54.70
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 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride (CID 159573540) is 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride is CCC(C)[C@H]1CS/C(=N\c2ccc(C(C)=O)cc2C)N1C.Cl.
What is the InChIKey of 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride?
The InChIKey is SUIHRLWETZSBHV-VDXFPEQASA-N. The full InChI is InChI=1S/C17H24N2OS.ClH/c1-6-11(2)16-10-21-17(19(16)5)18-15-8-7-14(13(4)20)9-12(15)3;/h7-9,11,16H,6,10H2,1-5H3;1H/b18-17-;/t11?,16-;/m1./s1.
What are the key properties of 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride?
1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride has a molecular weight of 340.92 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-4-butan-2-yl-3-methyl-1,3-thiazolidin-2-ylidene]amino]-3-methylphenyl]ethanone;hydrochloride is sourced from PubChem (CID 159573540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).