ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate

C14H12N2O2S — CID 2782218

IUPACethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C14H12N2O2S/c1-2-18-13(17)10-5-6-11-12(9-10)19-14(15-11)16-7-3-4-8-16/h3-9H,2H2,1H3
InChIKeyKEXSQRQUXNOTTA-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.26
Rot. Bonds3

About ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate

ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate (PubChem CID 2782218) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate
PubChem CID2782218
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Nameethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(-n3cccc3)sc2c1
InChIInChI=1S/C14H12N2O2S/c1-2-18-13(17)10-5-6-11-12(9-10)19-14(15-11)16-7-3-4-8-16/h3-9H,2H2,1H3
InChIKeyKEXSQRQUXNOTTA-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-Aminobenzothiazole-6-carboxylate
CID 601008
2-Aminobenzothiazole deriv., 2
CID 829035
Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 739515
Diethyl 2-({[6-(ethoxycarbonyl)-1,3-benzothiazol-2-yl]amino}methylidene)malonate
CID 2727425
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
Methyl 2-(cyclopropanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4988879
Methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
Methyl 2-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 7110073
Methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 12006093
2-Methoxyethyl 2-amino-1,3-benzothiazole-6-carboxylate
CID 3147262
Methyl 2-(Acetylamino)-1,3-Benzothiazole-6-Carboxylate
CID 4416330
2-[(Thiophene-2-carbonyl)-amino]-benzothiazole-6-carboxylic acid ethyl ester
CID 656379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate (CID 2782218) is ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(-n3cccc3)sc2c1.
What is the InChIKey of ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KEXSQRQUXNOTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-2-18-13(17)10-5-6-11-12(9-10)19-14(15-11)16-7-3-4-8-16/h3-9H,2H2,1H3.
What are the key properties of ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate?
ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2782218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).