ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate

C14H17N3O2S2 — CID 2185470

IUPACethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(N(C)C)cc2)c1N
InChIInChI=1S/C14H17N3O2S2/c1-4-19-13(18)11-12(15)17(14(20)21-11)10-7-5-9(6-8-10)16(2)3/h5-8H,4,15H2,1-3H3
InChIKeyGTBPKUSVPWMBLP-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 2185470) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID2185470
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Nameethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(N(C)C)cc2)c1N
InChIInChI=1S/C14H17N3O2S2/c1-4-19-13(18)11-12(15)17(14(20)21-11)10-7-5-9(6-8-10)16(2)3/h5-8H,4,15H2,1-3H3
InChIKeyGTBPKUSVPWMBLP-UHFFFAOYSA-N
XLogP3.09
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 2185470) is ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(N(C)C)cc2)c1N.
What is the InChIKey of ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is GTBPKUSVPWMBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-4-19-13(18)11-12(15)17(14(20)21-11)10-7-5-9(6-8-10)16(2)3/h5-8H,4,15H2,1-3H3.
What are the key properties of ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 2185470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).