(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate

C16H14N2O2S — CID 2091642

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H14N2O2S/c1-18-9-5-8-14(18)16(19)20-10-13-11-21-15(17-13)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeySWGLEZWLVBJBAG-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.51
Rot. Bonds4

About (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate

(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate (PubChem CID 2091642) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate
PubChem CID2091642
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C16H14N2O2S/c1-18-9-5-8-14(18)16(19)20-10-13-11-21-15(17-13)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeySWGLEZWLVBJBAG-UHFFFAOYSA-N
XLogP3.51
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Benzyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 649131
Methyl 6-(2-(7-Phenylheptanoyl)-thiazol-5-yl)-picolinate
CID 24951162
methyl 6-(2-fluorobenzyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 12004853
2-(4-Methyl-1,3-thiazol-5-yl)ethyl pyridine-3-carboxylate;hydrochloride
CID 6603528
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
methyl 6-(3-fluorobenzyl)-6H-thieno[2,3-b]pyrrole-5-carboxylate
CID 12004852
Ethyl 2-(5-methoxy-1-methyl-4,7-dioxoindol-3-yl)thiazole-4-carboxylate
CID 392618
Methyl 6-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
CID 6620140
1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
CID 8934579
Methyl 5-(thiazol-2-yl)pyridine-2-carboxylate
CID 118993822
Ethyl 2-(pyridin-4-YL)thiazole-4-carboxylate
CID 595483
Methyl 4-[2-(benzenesulfonyl)-2-cyanoethenyl]-1-methylpyrrole-2-carboxylate
CID 2741869

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate (CID 2091642) is (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate?
The InChIKey is SWGLEZWLVBJBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-18-9-5-8-14(18)16(19)20-10-13-11-21-15(17-13)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate?
(2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate has a molecular weight of 298.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2091642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).