(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate

C17H16N2O2S — CID 56528377

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESCc1nc(C)c(COC(=O)c2cccc(-n3cccc3)c2)s1
InChIInChI=1S/C17H16N2O2S/c1-12-16(22-13(2)18-12)11-21-17(20)14-6-5-7-15(10-14)19-8-3-4-9-19/h3-10H,11H2,1-2H3
InChIKeyRYIPJMSRXAXCIC-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.91
Rot. Bonds4

About (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate

(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate (PubChem CID 56528377) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate
PubChem CID56528377
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate
SMILESCc1nc(C)c(COC(=O)c2cccc(-n3cccc3)c2)s1
InChIInChI=1S/C17H16N2O2S/c1-12-16(22-13(2)18-12)11-21-17(20)14-6-5-7-15(10-14)19-8-3-4-9-19/h3-10H,11H2,1-2H3
InChIKeyRYIPJMSRXAXCIC-UHFFFAOYSA-N
XLogP3.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate (CID 56528377) is (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate is Cc1nc(C)c(COC(=O)c2cccc(-n3cccc3)c2)s1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate?
The InChIKey is RYIPJMSRXAXCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-16(22-13(2)18-12)11-21-17(20)14-6-5-7-15(10-14)19-8-3-4-9-19/h3-10H,11H2,1-2H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate?
(2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)methyl 3-pyrrol-1-ylbenzoate is sourced from PubChem (CID 56528377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).