ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate

C18H13NO2S2 — CID 102526742

IUPACethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3nc(-c4ccccc4)sc32)s1
InChIInChI=1S/C18H13NO2S2/c1-2-21-18(20)15-10-12-14(22-15)9-8-13-16(12)23-17(19-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyCRNXHAIABGOUOK-UHFFFAOYSA-N
MW339.44 g/mol
LogP5.35
Rot. Bonds3

About ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate

ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate (PubChem CID 102526742) has the molecular formula C18H13NO2S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
PubChem CID102526742
Molecular FormulaC18H13NO2S2
Molecular Weight339.44 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3nc(-c4ccccc4)sc32)s1
InChIInChI=1S/C18H13NO2S2/c1-2-21-18(20)15-10-12-14(22-15)9-8-13-16(12)23-17(19-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyCRNXHAIABGOUOK-UHFFFAOYSA-N
XLogP5.35
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-fluorophenyl)thieno[2,3-g][1,3]benzothiazole-7-carboxylate
CID 102526744
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 2,5-diphenyl-1,3-thiazole-4-carboxylate
CID 11001366
ethyl thieno[3,2-b][1]benzothiole-2-carboxylate
CID 56691109
ethyl 5-amino-4-(3-hydroxyprop-1-ynyl)-1-benzothiophene-2-carboxylate
CID 102281908
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
ethyl 1-benzyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986502
ethyl 2-pyridin-4-yl-1,3-benzothiazole-6-carboxylate
CID 95909727
ethyl 7-trimethylsilyl-6H-thieno[3,2-e]indole-2-carboxylate
CID 102281917
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
ethyl naphtho[1,2-g][1]benzothiole-2-carboxylate
CID 14770247
ethyl 6-phenylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 36995520

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The IUPAC name of ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate (CID 102526742) is ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate.
What is the SMILES notation for ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The canonical SMILES for ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate is CCOC(=O)c1cc2c(ccc3nc(-c4ccccc4)sc32)s1.
What is the InChIKey of ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate?
The InChIKey is CRNXHAIABGOUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2S2/c1-2-21-18(20)15-10-12-14(22-15)9-8-13-16(12)23-17(19-13)11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate?
ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylthieno[2,3-g][1,3]benzothiazole-7-carboxylate is sourced from PubChem (CID 102526742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).