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

C30H27Cl2F2N5O10S2 — CID 87417864

IUPAC2-[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
SMILESCC(C)(Oc1cc(F)ccc1F)C(=O)Nc1nc(CC(=O)O)c(Cl)s1.CC(C)(Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C15H13ClF2N2O4S.C15H14ClN3O6S/c1-15(2,24-10-5-7(17)3-4-8(10)18)13(23)20-14-19-9(6-11(21)22)12(16)25-14;1-15(2,25-9-5-3-4-8(6-9)19(23)24)13(22)18-14-17-10(7-11(20)21)12(16)26-14/h3-5H,6H2,1-2H3,(H,21,22)(H,19,20,23);3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyQLZYWSHRPBYOJF-UHFFFAOYSA-N
MW790.61 g/mol
LogP6.63
Rot. Bonds13

About 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

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 (PubChem CID 87417864) has the molecular formula C30H27Cl2F2N5O10S2 and a molecular weight of 790.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID87417864
Molecular FormulaC30H27Cl2F2N5O10S2
Molecular Weight790.61 g/mol
Exact Mass789.05
IUPAC Name2-[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
SMILESCC(C)(Oc1cc(F)ccc1F)C(=O)Nc1nc(CC(=O)O)c(Cl)s1.CC(C)(Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1
InChIInChI=1S/C15H13ClF2N2O4S.C15H14ClN3O6S/c1-15(2,24-10-5-7(17)3-4-8(10)18)13(23)20-14-19-9(6-11(21)22)12(16)25-14;1-15(2,25-9-5-3-4-8(6-9)19(23)24)13(22)18-14-17-10(7-11(20)21)12(16)26-14/h3-5H,6H2,1-2H3,(H,21,22)(H,19,20,23);3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyQLZYWSHRPBYOJF-UHFFFAOYSA-N
XLogP6.63
TPSA220.18 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.61
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-(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-[(2-benzyl-1,3-dioxol-4-yl)oxy]-2-methylpropanoyl]amino]-5-chloro-1,3-thiazol-4-yl]acetic acid
CID 87418696
2-(4-chlorophenoxy)-2-methyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 888330
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307866
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
2-(4-chlorophenoxy)-2-methyl-N-(5-phenyl-1,3-thiazol-2-yl)propanamide
CID 171152519
2-(4-chlorophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43980508
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307879
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 16549557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Oc1cc(F)ccc1F)C(=O)Nc1nc(CC(=O)O)c(Cl)s1.CC(C)(Oc1cccc([N+](=O)[O-])c1)C(=O)Nc1nc(CC(=O)O)c(Cl)s1.
What is the InChIKey of 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?
The InChIKey is QLZYWSHRPBYOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O4S.C15H14ClN3O6S/c1-15(2,24-10-5-7(17)3-4-8(10)18)13(23)20-14-19-9(6-11(21)22)12(16)25-14;1-15(2,25-9-5-3-4-8(6-9)19(23)24)13(22)18-14-17-10(7-11(20)21)12(16)26-14/h3-5H,6H2,1-2H3,(H,21,22)(H,19,20,23);3-6H,7H2,1-2H3,(H,20,21)(H,17,18,22).
What are the key properties of 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?
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 has a molecular weight of 790.61 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87417864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).