2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid

C16H13NO4S2 — CID 39885144

IUPAC2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(CSc3nc(C(=O)O)cs3)o2)c1
InChIInChI=1S/C16H13NO4S2/c1-20-11-4-2-3-10(7-11)14-6-5-12(21-14)8-22-16-17-13(9-23-16)15(18)19/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyDWEZRNPAZVMUMK-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.40
Rot. Bonds6

About 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39885144) has the molecular formula C16H13NO4S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39885144
Molecular FormulaC16H13NO4S2
Molecular Weight347.42 g/mol
Exact Mass347.03
IUPAC Name2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(CSc3nc(C(=O)O)cs3)o2)c1
InChIInChI=1S/C16H13NO4S2/c1-20-11-4-2-3-10(7-11)14-6-5-12(21-14)8-22-16-17-13(9-23-16)15(18)19/h2-7,9H,8H2,1H3,(H,18,19)
InChIKeyDWEZRNPAZVMUMK-UHFFFAOYSA-N
XLogP4.40
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 39885144) is 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is COc1cccc(-c2ccc(CSc3nc(C(=O)O)cs3)o2)c1.
What is the InChIKey of 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DWEZRNPAZVMUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S2/c1-20-11-4-2-3-10(7-11)14-6-5-12(21-14)8-22-16-17-13(9-23-16)15(18)19/h2-7,9H,8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-methoxyphenyl)furan-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39885144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).