2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C12H11NO5S2 — CID 60713045

IUPAC2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)c1ccoc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H11NO5S2/c1-17-11(16)8-2-3-18-9(8)6-20-12-13-7(5-19-12)4-10(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKeyAVQWZRULEUTQDQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.44
Rot. Bonds6

About 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 60713045) has the molecular formula C12H11NO5S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID60713045
Molecular FormulaC12H11NO5S2
Molecular Weight313.36 g/mol
Exact Mass313.01
IUPAC Name2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOC(=O)c1ccoc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C12H11NO5S2/c1-17-11(16)8-2-3-18-9(8)6-20-12-13-7(5-19-12)4-10(14)15/h2-3,5H,4,6H2,1H3,(H,14,15)
InChIKeyAVQWZRULEUTQDQ-UHFFFAOYSA-N
XLogP2.44
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43352580
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
methyl 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]furan-3-carboxylate
CID 43213432
methyl 2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]furan-3-carboxylate
CID 51091396
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
methyl 2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]oxymethyl]furan-3-carboxylate
CID 55510233
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448
methyl 2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]furan-3-carboxylate
CID 31065720
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 60713045) is 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is COC(=O)c1ccoc1CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is AVQWZRULEUTQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S2/c1-17-11(16)8-2-3-18-9(8)6-20-12-13-7(5-19-12)4-10(14)15/h2-3,5H,4,6H2,1H3,(H,14,15).
What are the key properties of 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 313.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60713045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).