(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal

C14H16N2OS — CID 166916364

IUPAC(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal
SMILESCN[C@H](C=O)Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C14H16N2OS/c1-10-14(18-9-16-10)12-5-3-11(4-6-12)7-13(8-17)15-2/h3-6,8-9,13,15H,7H2,1-2H3/t13-/m0/s1
InChIKeyFDCVUORLMSKNMV-ZDUSSCGKSA-N
MW260.36 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal

(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal (PubChem CID 166916364) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal
PubChem CID166916364
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal
SMILESCN[C@H](C=O)Cc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C14H16N2OS/c1-10-14(18-9-16-10)12-5-3-11(4-6-12)7-13(8-17)15-2/h3-6,8-9,13,15H,7H2,1-2H3/t13-/m0/s1
InChIKeyFDCVUORLMSKNMV-ZDUSSCGKSA-N
XLogP2.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-formamido-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 175819788
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]ethanamine
CID 153380249
formaldehyde;N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 163374182
[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methanamine;hydrochloride
CID 131801125
(1S)-N-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine;hydrochloride
CID 156873324
methyl 2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168910064
ethane;4-methyl-5-(4-methylphenyl)-1,3-thiazole
CID 156851577
4-hydroxy-2-(methylamino)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pentanamide
CID 123660320
3-(3,4-dimethylphenyl)-2-(methylamino)propanal
CID 168758829
N,N-dimethyl-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine
CID 155154777
N-[4-(4-methyl-1,3-thiazol-5-yl)phenoxy]methanamine
CID 142573108
4-methyl-5-(4-prop-2-ynylphenyl)-1,3-thiazole;molecular hydrogen
CID 178063099

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The IUPAC name of (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal (CID 166916364) is (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal.
What is the SMILES notation for (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The canonical SMILES for (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal is CN[C@H](C=O)Cc1ccc(-c2scnc2C)cc1.
What is the InChIKey of (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
The InChIKey is FDCVUORLMSKNMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-14(18-9-16-10)12-5-3-11(4-6-12)7-13(8-17)15-2/h3-6,8-9,13,15H,7H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal?
(2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal has a molecular weight of 260.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanal is sourced from PubChem (CID 166916364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).