methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

C11H11NO2S — CID 101227988

IUPACmethyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
InChIKeyZJGPNHWFWJZYHJ-SECBINFHSA-N
MW221.28 g/mol
LogP1.72
Rot. Bonds2

About methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate

methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 101227988) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID101227988
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C11H11NO2S/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
InChIKeyZJGPNHWFWJZYHJ-SECBINFHSA-N
XLogP1.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
methyl (4R)-2-[6-[(4R)-4-methoxycarbonyl-4,5-dihydro-1,3-thiazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 71739752
methyl (4S)-2-(4-but-3-enoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 11098286
N-(2-methylpropoxy)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 82723067
methyl 2-benzylsulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 14041051
methyl (4R)-2-(2-methoxy-3-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 158631456
3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43353957
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate
CID 101242566
2-cyclopropyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 62695531
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(2-phenyl-4,5-dihydro-1,3-thiazol-4-yl)methanone
CID 102784796

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 101227988) is methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is COC(=O)[C@H]1CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is ZJGPNHWFWJZYHJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1.
What are the key properties of methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate?
methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 221.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 101227988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).