3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C10H12N2O3S2 — CID 77021775

IUPAC3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCSCCC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H12N2O3S2/c1-16-5-4-8(13)12-10-11-6-7(17-10)2-3-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyYIROLRBLTHYOFG-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.93
Rot. Bonds6

About 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 77021775) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID77021775
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Name3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCSCCC(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H12N2O3S2/c1-16-5-4-8(13)12-10-11-6-7(17-10)2-3-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)(H,11,12,13)
InChIKeyYIROLRBLTHYOFG-UHFFFAOYSA-N
XLogP1.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971329
3-[2-(4,4,4-Trifluorobutanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 77099540
3-[2-(Diethylamino)-1,3-thiazol-5-yl]-2-fluoroprop-2-enoic acid
CID 79726566
(E)-3-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 94230811
(E)-3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103211920
(E)-3-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103211921
(E)-3-[2-[3-(2,2-difluoroethoxy)propanoylamino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 103211922
(E)-3-[2-(2,2,2-trifluoroethylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 116013575
ethyl (E)-3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
CID 9816184
(E)-4-[(5-methyl-1,3-thiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 43529588
Ethyl 3-(2-acetamido-1,3-thiazol-5-yl)prop-2-enoate
CID 54341693
(E)-3-(2-amino-1,3-thiazol-5-yl)prop-2-enoic acid
CID 55255491

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 77021775) is 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CSCCC(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is YIROLRBLTHYOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-16-5-4-8(13)12-10-11-6-7(17-10)2-3-9(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)(H,11,12,13).
What are the key properties of 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylsulfanylpropanoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77021775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).