2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid

C19H19ClN2O6S — CID 87418696

IUPAC2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(OC1=COC(Cc2ccccc2)O1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C19H19ClN2O6S/c1-19(2,17(25)22-18-21-12(9-13(23)24)16(20)29-18)28-15-10-26-14(27-15)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyCKWZKMBHSJPAMH-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid (PubChem CID 87418696) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid
PubChem CID87418696
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid
SMILESCC(C)(OC1=COC(Cc2ccccc2)O1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C19H19ClN2O6S/c1-19(2,17(25)22-18-21-12(9-13(23)24)16(20)29-18)28-15-10-26-14(27-15)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,23,24)(H,21,22,25)
InChIKeyCKWZKMBHSJPAMH-UHFFFAOYSA-N
XLogP3.57
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24957929
2-[5-chloro-2-[[2-(2,5-difluorophenoxy)-2-methylpropanoyl]amino]-1,3-thiazol-4-yl]acetic acid;2-[5-chloro-2-[[2-methyl-2-(3-nitrophenoxy)propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87417864
2-(1,3-benzodioxol-5-yloxy)-N-[5-chloro-4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 87418574
2-[2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 87418022
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307866
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 16549557
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
2-(4-chlorophenoxy)-2-methyl-N-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
CID 17321003
2-[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]ethylamino]acetamide;dihydrochloride
CID 69277260
2-[5-chloro-2-[[3-[2-(cyclopentanecarbonyl)-4-methylanilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231042
2-(4-chlorophenoxy)-2-methyl-N-(5-phenyl-1,3-thiazol-2-yl)propanamide
CID 171152519
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-methyl-2-phenoxypropanamide
CID 30308165

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid (CID 87418696) is 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid is CC(C)(OC1=COC(Cc2ccccc2)O1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1.
What is the InChIKey of 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CKWZKMBHSJPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-19(2,17(25)22-18-21-12(9-13(23)24)16(20)29-18)28-15-10-26-14(27-15)8-11-6-4-3-5-7-11/h3-7,10,14H,8-9H2,1-2H3,(H,23,24)(H,21,22,25).
What are the key properties of 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 438.89 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87418696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).