(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

C21H20N2O5S — CID 2121321

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5S/c1-26-17-8-15(9-18(10-17)27-2)20(25)22-11-19(24)28-12-16-13-29-21(23-16)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyJRDSJSSLRHXNRF-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.30
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (PubChem CID 2121321) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
PubChem CID2121321
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
SMILESCOc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5S/c1-26-17-8-15(9-18(10-17)27-2)20(25)22-11-19(24)28-12-16-13-29-21(23-16)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,22,25)
InChIKeyJRDSJSSLRHXNRF-UHFFFAOYSA-N
XLogP3.30
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3,5-Dimethoxyphenyl)(2-phenyl-4-thiazolyl)methanone
CID 25258606
[4-(2-Aminoethoxy)-3,5-dimethoxyphenyl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 118507052
N-[(2S)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 2486995
1,3-Benzothiazol-2-ylmethyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2510911
3,4,5-triethoxy-N-{2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 16031901
N-({1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide
CID 24792124
3-Methoxy-N-({2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-YL}methyl)-N-(2-methylpropyl)benzamide
CID 46009273
2-(Methoxycarbonyl(3-((2-phenylthiazol-4-yl)methoxy)benzyl)amino)acetic acid
CID 46889021
3-methoxy-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 7119117
tert-Butyl 4-(4-(3,4,5-trimethoxybenzoyl)thiazol-2-yl)benzylcarbamate
CID 53363957
Asp-6432
CID 138454774
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 2126875

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate (CID 2121321) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is COc1cc(OC)cc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
The InChIKey is JRDSJSSLRHXNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-17-8-15(9-18(10-17)27-2)20(25)22-11-19(24)28-12-16-13-29-21(23-16)14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,22,25).
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate has a molecular weight of 412.47 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-[(3,5-dimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 2121321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).