methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate

C27H21NO3S — CID 138985161

IUPACmethyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[C@H](c2ccccc2)[C@@]2(C)SC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C27H21NO3S/c1-27(26(30)28-24(32-27)21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)18-15-19-13-16-22(17-14-19)25(29)31-2/h3-14,16-17,23H,1-2H3/t23-,27-/m1/s1
InChIKeySCJWCRROVAQKNC-YIXXDRMTSA-N
MW439.54 g/mol
LogP5.09
Rot. Bonds4

About methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate

methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate (PubChem CID 138985161) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate
PubChem CID138985161
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Namemethyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#C[C@H](c2ccccc2)[C@@]2(C)SC(c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C27H21NO3S/c1-27(26(30)28-24(32-27)21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)18-15-19-13-16-22(17-14-19)25(29)31-2/h3-14,16-17,23H,1-2H3/t23-,27-/m1/s1
InChIKeySCJWCRROVAQKNC-YIXXDRMTSA-N
XLogP5.09
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate with MolForge

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Related Compounds

(Z)-methyl 4-((4-oxo-2-(p-tolyl)thiazol-5(4H)-ylidene)methyl)benzoate
CID 2253173
Ethyl 4-[4,4,5-trifluoro-5-(4-methylphenyl)-1,3-thiazol-2-yl]benzoate
CID 56929711
Methyl 4-[2-(2-bicyclo[2.2.1]heptanylmethyl)-5-methyl-4-oxo-1,3-thiazol-5-yl]benzoate
CID 58048464
Ethyl 4-[2-[4-(1,1,4,5-tetramethyl-1,3-thiazol-2-yl)-5,6-dihydronaphthalen-2-yl]ethynyl]benzoate
CID 141592627
Methyl 2-methyl-4-(1-thia-3-azacyclohex-2-en-4-yn-2-yl)benzoate
CID 143183821
Methyl 4-[[2-(4-methylphenyl)-4-oxo-1,3-thiazol-5-ylidene]methyl]benzoate
CID 772882
Methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzene carboxylate
CID 75826821
methyl 4-[(4-oxo-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 78213968

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate (CID 138985161) is methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate is COC(=O)c1ccc(C#C[C@H](c2ccccc2)[C@@]2(C)SC(c3ccccc3)=NC2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate?
The InChIKey is SCJWCRROVAQKNC-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-27(26(30)28-24(32-27)21-11-7-4-8-12-21)23(20-9-5-3-6-10-20)18-15-19-13-16-22(17-14-19)25(29)31-2/h3-14,16-17,23H,1-2H3/t23-,27-/m1/s1.
What are the key properties of methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate?
methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate has a molecular weight of 439.54 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[(5R)-5-methyl-4-oxo-2-phenyl-1,3-thiazol-5-yl]-3-phenylprop-1-ynyl]benzoate is sourced from PubChem (CID 138985161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).