methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate

C18H16N2O4S2 — CID 38636250

IUPACmethyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-23-18(22)12-4-6-13(7-5-12)19-16(21)11-25-9-14-10-26-17(20-14)15-3-2-8-24-15/h2-8,10H,9,11H2,1H3,(H,19,21)
InChIKeyBQCHRDRWBJESOA-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.06
Rot. Bonds7

About methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate (PubChem CID 38636250) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate
PubChem CID38636250
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2csc(-c3ccco3)n2)cc1
InChIInChI=1S/C18H16N2O4S2/c1-23-18(22)12-4-6-13(7-5-12)19-16(21)11-25-9-14-10-26-17(20-14)15-3-2-8-24-15/h2-8,10H,9,11H2,1H3,(H,19,21)
InChIKeyBQCHRDRWBJESOA-UHFFFAOYSA-N
XLogP4.06
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-methoxyphenyl)acetamide
CID 38636235
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-methylacetamide
CID 38636430
2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 38636231
N-(4-acetamidophenyl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 31669164
N-benzyl-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38636174
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetamide
CID 38636574
methyl 4-[[2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]acetyl]amino]benzoate
CID 46422675
2-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-methoxyphenyl)acetamide
CID 42281861
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24664236
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
methyl 4-[[2-[4-[[4-(furan-2-yl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetyl]amino]benzoate;oxalic acid
CID 71780572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate (CID 38636250) is methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2csc(-c3ccco3)n2)cc1.
What is the InChIKey of methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is BQCHRDRWBJESOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-23-18(22)12-4-6-13(7-5-12)19-16(21)11-25-9-14-10-26-17(20-14)15-3-2-8-24-15/h2-8,10H,9,11H2,1H3,(H,19,21).
What are the key properties of methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 388.47 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 38636250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).