2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid

C10H9NO3S2 — CID 83171581

IUPAC2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2ccoc2)n1
InChIInChI=1S/C10H9NO3S2/c12-9(13)3-8-6-16-10(11-8)15-5-7-1-2-14-4-7/h1-2,4,6H,3,5H2,(H,12,13)
InChIKeyCTYPTWDWOWNBOO-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.66
Rot. Bonds5

About 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 83171581) has the molecular formula C10H9NO3S2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID83171581
Molecular FormulaC10H9NO3S2
Molecular Weight255.32 g/mol
Exact Mass255.00
IUPAC Name2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(SCc2ccoc2)n1
InChIInChI=1S/C10H9NO3S2/c12-9(13)3-8-6-16-10(11-8)15-5-7-1-2-14-4-7/h1-2,4,6H,3,5H2,(H,12,13)
InChIKeyCTYPTWDWOWNBOO-UHFFFAOYSA-N
XLogP2.66
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045
2-[2-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708766
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66139510
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-(furan-3-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 16774692
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708887
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid (CID 83171581) is 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCc2ccoc2)n1.
What is the InChIKey of 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CTYPTWDWOWNBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S2/c12-9(13)3-8-6-16-10(11-8)15-5-7-1-2-14-4-7/h1-2,4,6H,3,5H2,(H,12,13).
What are the key properties of 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 255.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 83171581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).