ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

C10H8BrNO3S2 — CID 53271253

IUPACethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=S)sc1-c1ccc(Br)o1
InChIInChI=1S/C10H8BrNO3S2/c1-2-14-9(13)7-8(17-10(16)12-7)5-3-4-6(11)15-5/h3-4H,2H2,1H3,(H,12,16)
InChIKeyUKGPGTZBTCTNGH-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.00
Rot. Bonds3

About ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate

ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (PubChem CID 53271253) has the molecular formula C10H8BrNO3S2 and a molecular weight of 334.22 g/mol. Its IUPAC name is ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
PubChem CID53271253
Molecular FormulaC10H8BrNO3S2
Molecular Weight334.22 g/mol
Exact Mass332.91
IUPAC Nameethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1[nH]c(=S)sc1-c1ccc(Br)o1
InChIInChI=1S/C10H8BrNO3S2/c1-2-14-9(13)7-8(17-10(16)12-7)5-3-4-6(11)15-5/h3-4H,2H2,1H3,(H,12,16)
InChIKeyUKGPGTZBTCTNGH-UHFFFAOYSA-N
XLogP4.00
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2,3-dimethoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate
CID 53271325
ethyl 5-(5-bromofuran-2-yl)-2-methyl-1,3-oxazole-4-carboxylate
CID 139763006
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
ethyl 2-(5-bromofuran-2-yl)-1,3-thiazole-4-carboxylate
CID 115280369
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 5-methyl-2-oxo-3H-1,3-oxazole-4-carboxylate
CID 10631006
diethyl 2,5-bis(5-bromothiophen-2-yl)furan-3,4-dicarboxylate
CID 44556916
ethyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112787993
ethyl 5-[[(5-bromofuran-2-carbonyl)amino]methyl]furan-2-carboxylate
CID 71976281
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
diethyl 2-hydroxy-6-sulfanylidene-1H-pyridine-3,5-dicarboxylate
CID 135439319
ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 164958293

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate (CID 53271253) is ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is CCOC(=O)c1[nH]c(=S)sc1-c1ccc(Br)o1.
What is the InChIKey of ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
The InChIKey is UKGPGTZBTCTNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S2/c1-2-14-9(13)7-8(17-10(16)12-7)5-3-4-6(11)15-5/h3-4H,2H2,1H3,(H,12,16).
What are the key properties of ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate?
ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate has a molecular weight of 334.22 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-bromofuran-2-yl)-2-sulfanylidene-3H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 53271253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).