ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate

C25H28N2O6S — CID 55880002

IUPACethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C)c1cccc(OC)c1
InChIInChI=1S/C25H28N2O6S/c1-6-33-22(28)14-19(16-8-7-9-18(12-16)30-3)27-24(29)23-15(2)26-25(34-23)17-10-11-20(31-4)21(13-17)32-5/h7-13,19H,6,14H2,1-5H3,(H,27,29)
InChIKeyNNGOCXVNJPPZME-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.57
Rot. Bonds10

About ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55880002) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55880002
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Nameethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C)c1cccc(OC)c1
InChIInChI=1S/C25H28N2O6S/c1-6-33-22(28)14-19(16-8-7-9-18(12-16)30-3)27-24(29)23-15(2)26-25(34-23)17-10-11-20(31-4)21(13-17)32-5/h7-13,19H,6,14H2,1-5H3,(H,27,29)
InChIKeyNNGOCXVNJPPZME-UHFFFAOYSA-N
XLogP4.57
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate (CID 55880002) is ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is NNGOCXVNJPPZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-6-33-22(28)14-19(16-8-7-9-18(12-16)30-3)27-24(29)23-15(2)26-25(34-23)17-10-11-20(31-4)21(13-17)32-5/h7-13,19H,6,14H2,1-5H3,(H,27,29).
What are the key properties of ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 484.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55880002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).