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

C17H18ClN3O4S — CID 42776336

IUPAC2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-2-7-21(16(25)12-5-3-4-6-13(12)18)9-14(22)20-17-19-11(10-26-17)8-15(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyULIUMELNIIJGAK-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.91
Rot. Bonds8

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

2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 42776336) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID42776336
Molecular FormulaC17H18ClN3O4S
Molecular Weight395.87 g/mol
Exact Mass395.07
IUPAC Name2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-2-7-21(16(25)12-5-3-4-6-13(12)18)9-14(22)20-17-19-11(10-26-17)8-15(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H,19,20,22)
InChIKeyULIUMELNIIJGAK-UHFFFAOYSA-N
XLogP2.91
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-pentylbenzamide
CID 4076397
2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 5193937
2-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-N-propylbenzamide
CID 1058209
N-[2-[[4-[2-(dipropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3419400
2-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 42780091
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 1030181
2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7231958
N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 4609583
2-[2-[[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 5218584
N-[2-[[4-[2-(butan-2-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chloro-N-propylbenzamide
CID 4609586
3,4-dichloro-N-[2-[[4-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42779099
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propylbenzamide
CID 3463098

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 42776336) is 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCN(CC(=O)Nc1nc(CC(=O)O)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is ULIUMELNIIJGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-2-7-21(16(25)12-5-3-4-6-13(12)18)9-14(22)20-17-19-11(10-26-17)8-15(23)24/h3-6,10H,2,7-9H2,1H3,(H,23,24)(H,19,20,22).
What are the key properties of 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 395.87 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 42776336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).