ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C12H16N2O3S2 — CID 2328724

IUPACethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESC=CCn1c(NC(=O)CC)c(C(=O)OCC)sc1=S
InChIInChI=1S/C12H16N2O3S2/c1-4-7-14-10(13-8(15)5-2)9(19-12(14)18)11(16)17-6-3/h4H,1,5-7H2,2-3H3,(H,13,15)
InChIKeyAMOPNKGGBHSYQV-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 2328724) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID2328724
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Nameethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESC=CCn1c(NC(=O)CC)c(C(=O)OCC)sc1=S
InChIInChI=1S/C12H16N2O3S2/c1-4-7-14-10(13-8(15)5-2)9(19-12(14)18)11(16)17-6-3/h4H,1,5-7H2,2-3H3,(H,13,15)
InChIKeyAMOPNKGGBHSYQV-UHFFFAOYSA-N
XLogP2.99
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-prop-2-enyl-2-sulfanylidene-4-[[4-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2328781
ethyl 2-(propanoylamino)-1-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 23732155
ethyl 4-[[2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 53265039
ethyl 4-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 53265213
4-amino-N,3-bis(prop-2-enyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 4622826
prop-2-enyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate
CID 110441292
4-chloro-N-(5-cyano-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-4-yl)butanamide
CID 53264989
ethyl 4-ethyl-5-methyl-1-prop-2-enylpyrrole-2-carboxylate
CID 18785620
ethyl 2-[[2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19718715
4-O-ethyl 3-O-methyl 2-methyl-1-prop-2-enyl-5-propylpyrrole-3,4-dicarboxylate
CID 56642259
ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 4788912
diethyl 3-methyl-5-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19728006

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 2328724) is ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is C=CCn1c(NC(=O)CC)c(C(=O)OCC)sc1=S.
What is the InChIKey of ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is AMOPNKGGBHSYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-4-7-14-10(13-8(15)5-2)9(19-12(14)18)11(16)17-6-3/h4H,1,5-7H2,2-3H3,(H,13,15).
What are the key properties of ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 300.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(propanoylamino)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).