2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate

C21H21N2O5S- — CID 7327070

IUPAC2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate
SMILESCCOc1ccccc1Nc1nc(-c2ccc(OC)c(OC)c2)c(CC(=O)[O-])s1
InChIInChI=1S/C21H22N2O5S/c1-4-28-15-8-6-5-7-14(15)22-21-23-20(18(29-21)12-19(24)25)13-9-10-16(26-2)17(11-13)27-3/h5-11H,4,12H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyKTNZOIJMVVNKKJ-UHFFFAOYSA-M
MW413.48 g/mol
LogP3.26
Rot. Bonds9

About 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate

2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate (PubChem CID 7327070) has the molecular formula C21H21N2O5S- and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate
PubChem CID7327070
Molecular FormulaC21H21N2O5S-
Molecular Weight413.48 g/mol
Exact Mass413.12
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate
SMILESCCOc1ccccc1Nc1nc(-c2ccc(OC)c(OC)c2)c(CC(=O)[O-])s1
InChIInChI=1S/C21H22N2O5S/c1-4-28-15-8-6-5-7-14(15)22-21-23-20(18(29-21)12-19(24)25)13-9-10-16(26-2)17(11-13)27-3/h5-11H,4,12H2,1-3H3,(H,22,23)(H,24,25)/p-1
InChIKeyKTNZOIJMVVNKKJ-UHFFFAOYSA-M
XLogP3.26
TPSA92.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(2,5-dimethoxyphenyl)-2-(2-fluoroanilino)-1,3-thiazol-5-yl]acetate
CID 7460137
2-[2-(2-fluoroanilino)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetate
CID 7318710
2-[2-(3,5-dichloroanilino)-4-(3,4-dimethoxyphenyl)-1,3-thiazol-5-yl]acetic acid
CID 56695440
2-[4-(2,5-dimethoxyphenyl)-2-(4-methylanilino)-1,3-thiazol-5-yl]acetate
CID 7460125
N-(2-methoxyphenyl)-4-phenyl-5-propyl-1,3-thiazol-2-amine
CID 672840
N-(2-ethoxyphenyl)-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 26736248
1-[[2-[2-(2-methoxyanilino)-4-phenyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 166356690
2-[[[4-(3,4-dimethoxyphenyl)-5-propyl-1,3-thiazol-2-yl]amino]methyl]phenol
CID 4275057
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 16906345
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
(2R)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2371507
2-[2-(4-bromoanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetate
CID 2175811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate (CID 7327070) is 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate is CCOc1ccccc1Nc1nc(-c2ccc(OC)c(OC)c2)c(CC(=O)[O-])s1.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate?
The InChIKey is KTNZOIJMVVNKKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O5S/c1-4-28-15-8-6-5-7-14(15)22-21-23-20(18(29-21)12-19(24)25)13-9-10-16(26-2)17(11-13)27-3/h5-11H,4,12H2,1-3H3,(H,22,23)(H,24,25)/p-1.
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate?
2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate has a molecular weight of 413.48 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-2-(2-ethoxyanilino)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 7327070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).