ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate

C27H26N2O4S — CID 163508236

IUPACethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)s1
InChIInChI=1S/C27H26N2O4S/c1-2-31-26(30)25-17-29-27(34-25)28-16-22-13-23(32-18-20-9-5-3-6-10-20)15-24(14-22)33-19-21-11-7-4-8-12-21/h3-15,17H,2,16,18-19H2,1H3,(H,28,29)
InChIKeyDALAJXLVEIFCRQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.09
Rot. Bonds11

About ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate

ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 163508236) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
PubChem CID163508236
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Nameethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)s1
InChIInChI=1S/C27H26N2O4S/c1-2-31-26(30)25-17-29-27(34-25)28-16-22-13-23(32-18-20-9-5-3-6-10-20)15-24(14-22)33-19-21-11-7-4-8-12-21/h3-15,17H,2,16,18-19H2,1H3,(H,28,29)
InChIKeyDALAJXLVEIFCRQ-UHFFFAOYSA-N
XLogP6.09
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(2-chloro-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylate
CID 154842535
diethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 11393300
ethyl 5-phenylmethoxypyridazine-3-carboxylate
CID 137332806
ethyl 2-[(6-anilinopyrimidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 141349333
ethyl 2-[(2-hydroxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 57394846
ethyl 2-[6-(benzylamino)-1,2-benzoxazol-3-yl]-1,3-thiazole-5-carboxylate
CID 141302869
ethyl 5-phenylmethoxypyridine-2-carboxylate
CID 66626531
ethyl 6-acetyl-4-phenylmethoxypyridine-2-carboxylate
CID 90294474
ethyl 4-methyl-6-phenylmethoxy-1H-indole-2-carboxylate
CID 22720009
ethyl 5-(4-phenylmethoxyphenyl)-4H-thieno[3,2-b]pyrrole-2-carboxylate
CID 23136614
ethyl 2-(pyridin-4-ylamino)-1,3-thiazole-5-carboxylate
CID 143301188
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate (CID 163508236) is ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)s1.
What is the InChIKey of ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is DALAJXLVEIFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-2-31-26(30)25-17-29-27(34-25)28-16-22-13-23(32-18-20-9-5-3-6-10-20)15-24(14-22)33-19-21-11-7-4-8-12-21/h3-15,17H,2,16,18-19H2,1H3,(H,28,29).
What are the key properties of ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,5-bis(phenylmethoxy)phenyl]methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 163508236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).