methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate

C15H14N2O2S2 — CID 64898033

IUPACmethyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
SMILESCCc1c(C(=O)OC)sc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-8-11(13(16)21-12(8)15(18)19-2)14-17-9-6-4-5-7-10(9)20-14/h4-7H,3,16H2,1-2H3
InChIKeyXQKHGLLMGCFTAX-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.96
Rot. Bonds3

About methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate

methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate (PubChem CID 64898033) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
PubChem CID64898033
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Namemethyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
SMILESCCc1c(C(=O)OC)sc(N)c1-c1nc2ccccc2s1
InChIInChI=1S/C15H14N2O2S2/c1-3-8-11(13(16)21-12(8)15(18)19-2)14-17-9-6-4-5-7-10(9)20-14/h4-7H,3,16H2,1-2H3
InChIKeyXQKHGLLMGCFTAX-UHFFFAOYSA-N
XLogP3.96
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
CID 137195283
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-(1,3-benzothiazol-2-yl)-3-methylphenyl] propanoate
CID 175153186
[2-(2-ethylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 7842327
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
methyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-methoxyphenyl)acetyl]amino]-2-methylfuran-3-carboxylate
CID 108738928

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate?
The IUPAC name of methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate (CID 64898033) is methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate is CCc1c(C(=O)OC)sc(N)c1-c1nc2ccccc2s1.
What is the InChIKey of methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate?
The InChIKey is XQKHGLLMGCFTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-3-8-11(13(16)21-12(8)15(18)19-2)14-17-9-6-4-5-7-10(9)20-14/h4-7H,3,16H2,1-2H3.
What are the key properties of methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate?
methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate is sourced from PubChem (CID 64898033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).