4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C12H13N3O2S2 — CID 752647

IUPAC4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S
InChIInChI=1S/C12H13N3O2S2/c1-2-5-15-10(13)9(19-12(15)18)11(16)14-7-8-4-3-6-17-8/h2-4,6H,1,5,7,13H2,(H,14,16)
InChIKeyHCUWAEMBWDLZKW-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 752647) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID752647
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S
InChIInChI=1S/C12H13N3O2S2/c1-2-5-15-10(13)9(19-12(15)18)11(16)14-7-8-4-3-6-17-8/h2-4,6H,1,5,7,13H2,(H,14,16)
InChIKeyHCUWAEMBWDLZKW-UHFFFAOYSA-N
XLogP2.57
TPSA73.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 752647) is 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(N)c(C(=O)NCc2ccco2)sc1=S.
What is the InChIKey of 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is HCUWAEMBWDLZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-2-5-15-10(13)9(19-12(15)18)11(16)14-7-8-4-3-6-17-8/h2-4,6H,1,5,7,13H2,(H,14,16).
What are the key properties of 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 295.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(furan-2-ylmethyl)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 752647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).