ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate

C16H14N2O3S2 — CID 5085041

IUPACethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)cc1C
InChIInChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-9(2)6-13(23-14)18-15(19)10-4-5-11-12(7-10)22-8-17-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyFGDPHQHIIZLNHE-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.10
Rot. Bonds4

About ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 5085041) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID5085041
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC Nameethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)cc1C
InChIInChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-9(2)6-13(23-14)18-15(19)10-4-5-11-12(7-10)22-8-17-11/h4-8H,3H2,1-2H3,(H,18,19)
InChIKeyFGDPHQHIIZLNHE-UHFFFAOYSA-N
XLogP4.10
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate (CID 5085041) is ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)cc1C.
What is the InChIKey of ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is FGDPHQHIIZLNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-3-21-16(20)14-9(2)6-13(23-14)18-15(19)10-4-5-11-12(7-10)22-8-17-11/h4-8H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzothiazole-6-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5085041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).