(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid

C6H5NO2S2 — CID 18002505

IUPAC(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C/Sc1nccs1
InChIInChI=1S/C6H5NO2S2/c8-5(9)1-3-10-6-7-2-4-11-6/h1-4H,(H,8,9)/b3-1+
InChIKeyMQLONYFTFGXQHS-HNQUOIGGSA-N
MW187.25 g/mol
LogP1.83
Rot. Bonds3

About (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid

(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid (PubChem CID 18002505) has the molecular formula C6H5NO2S2 and a molecular weight of 187.25 g/mol. Its IUPAC name is (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid
PubChem CID18002505
Molecular FormulaC6H5NO2S2
Molecular Weight187.25 g/mol
Exact Mass186.98
IUPAC Name(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid
SMILESO=C(O)/C=C/Sc1nccs1
InChIInChI=1S/C6H5NO2S2/c8-5(9)1-3-10-6-7-2-4-11-6/h1-4H,(H,8,9)/b3-1+
InChIKeyMQLONYFTFGXQHS-HNQUOIGGSA-N
XLogP1.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 14338576
3-(1,3-Thiazol-2-yl)prop-2-ynoic acid
CID 131171922
Thiazole acetic acid
CID 67461844
2-Thiazoleacrylic acid
CID 53401849
1,3-Thiazole;2,2,2-trifluoroacetic acid
CID 69356067
(Z)-2-Fluoro-3-(thiazol-2-YL)acrylic acid
CID 104077579
(E)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 170439045
Fluoro 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 170439054
2-Fluoro-3-(1,3-thiazol-2-yl)prop-2-enoic acid
CID 174156550
2-Fluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid
CID 79356967
2,2-Difluoro-2-(1,3-thiazol-2-ylsulfanyl)acetic acid
CID 81218377
2,2-Difluoro-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
CID 165954514

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid (CID 18002505) is (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid is O=C(O)/C=C/Sc1nccs1.
What is the InChIKey of (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid?
The InChIKey is MQLONYFTFGXQHS-HNQUOIGGSA-N. The full InChI is InChI=1S/C6H5NO2S2/c8-5(9)1-3-10-6-7-2-4-11-6/h1-4H,(H,8,9)/b3-1+.
What are the key properties of (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid?
(E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid has a molecular weight of 187.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-thiazol-2-ylsulfanyl)prop-2-enoic acid is sourced from PubChem (CID 18002505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).