2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C17H18ClN3O5S — CID 5218584

IUPAC2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-26-7-6-21(16(25)11-2-4-12(18)5-3-11)9-14(22)20-17-19-13(10-27-17)8-15(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyJOYQUOQYGBCICR-UHFFFAOYSA-N
MW411.87 g/mol
LogP2.15
Rot. Bonds9

About 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 5218584) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID5218584
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC Name2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-26-7-6-21(16(25)11-2-4-12(18)5-3-11)9-14(22)20-17-19-13(10-27-17)8-15(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyJOYQUOQYGBCICR-UHFFFAOYSA-N
XLogP2.15
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 5193937
N-[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4125075
N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(propylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 4129925
N-[2-[[4-[2-(tert-butylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4136766
4-chloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 5097754
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methylbenzamide
CID 4142910
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3419400
3,4-dichloro-N-(2-methoxyethyl)-N-[2-oxo-2-[[4-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 3355515
N-[2-[[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4651253
N-[2-[[4-[2-(cyclohexylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 4536086
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
CID 4609586
N-(2-methoxyethyl)-4-methyl-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 3326418

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 5218584) is 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is COCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is JOYQUOQYGBCICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-26-7-6-21(16(25)11-2-4-12(18)5-3-11)9-14(22)20-17-19-13(10-27-17)8-15(23)24/h2-5,10H,6-9H2,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 411.87 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 5218584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).