ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate

C30H24N2O6S — CID 162654557

IUPACethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H24N2O6S/c1-2-36-27(34)20-10-8-19(9-11-20)25(33)26-24(18-6-4-3-5-7-18)31-29(39-26)32-28(35)30(14-15-30)21-12-13-22-23(16-21)38-17-37-22/h3-13,16H,2,14-15,17H2,1H3,(H,31,32,35)
InChIKeyKJJDWPKHXXARNK-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.62
Rot. Bonds8

About ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate

ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate (PubChem CID 162654557) has the molecular formula C30H24N2O6S and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate
PubChem CID162654557
Molecular FormulaC30H24N2O6S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Nameethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate
SMILESCCOC(=O)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H24N2O6S/c1-2-36-27(34)20-10-8-19(9-11-20)25(33)26-24(18-6-4-3-5-7-18)31-29(39-26)32-28(35)30(14-15-30)21-12-13-22-23(16-21)38-17-37-22/h3-13,16H,2,14-15,17H2,1H3,(H,31,32,35)
InChIKeyKJJDWPKHXXARNK-UHFFFAOYSA-N
XLogP5.62
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate?
The IUPAC name of ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate (CID 162654557) is ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate is CCOC(=O)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate?
The InChIKey is KJJDWPKHXXARNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O6S/c1-2-36-27(34)20-10-8-19(9-11-20)25(33)26-24(18-6-4-3-5-7-18)31-29(39-26)32-28(35)30(14-15-30)21-12-13-22-23(16-21)38-17-37-22/h3-13,16H,2,14-15,17H2,1H3,(H,31,32,35).
What are the key properties of ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate?
ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate has a molecular weight of 540.60 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate is sourced from PubChem (CID 162654557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).