methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate

C14H14N2O4S2 — CID 5022278

IUPACmethyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)SC2=NC(=O)CS2)cc1
InChIInChI=1S/C14H14N2O4S2/c1-8(22-14-16-11(17)7-21-14)12(18)15-10-5-3-9(4-6-10)13(19)20-2/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyYGGUHORHHKPZNR-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.16
Rot. Bonds4

About methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate

methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate (PubChem CID 5022278) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate
PubChem CID5022278
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Namemethyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(C)SC2=NC(=O)CS2)cc1
InChIInChI=1S/C14H14N2O4S2/c1-8(22-14-16-11(17)7-21-14)12(18)15-10-5-3-9(4-6-10)13(19)20-2/h3-6,8H,7H2,1-2H3,(H,15,18)
InChIKeyYGGUHORHHKPZNR-UHFFFAOYSA-N
XLogP2.16
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 970587
methyl 4-[2-[(4-hydroxy-6-oxo-5-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 4033364
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 46613880
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-[2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylpropanoylamino]benzoate
CID 3404928
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7633893
methyl 4-[(2-bromo-3-methylbutanoyl)amino]benzoate
CID 43346448
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 4005105
methyl 4-[(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]benzoate
CID 5180653
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 17403739
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
methyl 4-[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965103

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate?
The IUPAC name of methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate (CID 5022278) is methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)C(C)SC2=NC(=O)CS2)cc1.
What is the InChIKey of methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate?
The InChIKey is YGGUHORHHKPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-8(22-14-16-11(17)7-21-14)12(18)15-10-5-3-9(4-6-10)13(19)20-2/h3-6,8H,7H2,1-2H3,(H,15,18).
What are the key properties of methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate?
methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-oxo-1,3-thiazol-2-yl)sulfanyl]propanoylamino]benzoate is sourced from PubChem (CID 5022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).