methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate

C13H10N2O2S — CID 137195283

IUPACmethyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)9-7-14-6-8(9)12-15-10-4-2-3-5-11(10)18-12/h2-7,14H,1H3
InChIKeyUMNNZMOXLBVWSG-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.08
Rot. Bonds2

About methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate

methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate (PubChem CID 137195283) has the molecular formula C13H10N2O2S and a molecular weight of 258.30 g/mol. Its IUPAC name is methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
PubChem CID137195283
Molecular FormulaC13H10N2O2S
Molecular Weight258.30 g/mol
Exact Mass258.05
IUPAC Namemethyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]cc1-c1nc2ccccc2s1
InChIInChI=1S/C13H10N2O2S/c1-17-13(16)9-7-14-6-8(9)12-15-10-4-2-3-5-11(10)18-12/h2-7,14H,1H3
InChIKeyUMNNZMOXLBVWSG-UHFFFAOYSA-N
XLogP3.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 8820940
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2109220
[2-(diethylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581527
methyl 5-amino-4-(1,3-benzothiazol-2-yl)-3-ethylthiophene-2-carboxylate
CID 64898033
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
[2-(1,3-benzothiazol-2-yl)phenyl]-(4-fluorophenyl)methanone
CID 132514009
[2-(1,3-benzothiazol-2-yl)phenyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 75404025
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate (CID 137195283) is methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]cc1-c1nc2ccccc2s1.
What is the InChIKey of methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is UMNNZMOXLBVWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S/c1-17-13(16)9-7-14-6-8(9)12-15-10-4-2-3-5-11(10)18-12/h2-7,14H,1H3.
What are the key properties of methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate?
methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 258.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzothiazol-2-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 137195283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).