methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate

C16H18N2O4S2 — CID 9413559

IUPACmethyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C16H18N2O4S2/c1-22-15(21)11-5-7-12(8-6-11)17-13(19)4-2-3-9-18-14(20)10-24-16(18)23/h5-8H,2-4,9-10H2,1H3,(H,17,19)
InChIKeyBWAVQBISBLCONZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.44
Rot. Bonds7

About methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate

methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate (PubChem CID 9413559) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
PubChem CID9413559
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCCN2C(=O)CSC2=S)cc1
InChIInChI=1S/C16H18N2O4S2/c1-22-15(21)11-5-7-12(8-6-11)17-13(19)4-2-3-9-18-14(20)10-24-16(18)23/h5-8H,2-4,9-10H2,1H3,(H,17,19)
InChIKeyBWAVQBISBLCONZ-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9411691
methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033858
N-(1,3-benzodioxol-5-yl)-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9313892
methyl 4-[(Z)-[3-(6-anilino-6-oxohexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203839
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanamide
CID 9145214
methyl 4-[[3-[6-(4-ethoxycarbonylanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759476
N-(3-nitrophenyl)-6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 9410980
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
4-fluoro-N'-[6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoyl]benzohydrazide
CID 9340752
N-[4-(2-formylhydrazinyl)phenyl]-2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 14344654
methyl 4-[[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108528193
methyl 4-[(Z)-[3-[6-(4-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6203885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate?
The IUPAC name of methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate (CID 9413559) is methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate.
What is the SMILES notation for methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate?
The canonical SMILES for methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCCN2C(=O)CSC2=S)cc1.
What is the InChIKey of methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate?
The InChIKey is BWAVQBISBLCONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-22-15(21)11-5-7-12(8-6-11)17-13(19)4-2-3-9-18-14(20)10-24-16(18)23/h5-8H,2-4,9-10H2,1H3,(H,17,19).
What are the key properties of methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate?
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate has a molecular weight of 366.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate is sourced from PubChem (CID 9413559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).