(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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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).