2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

C20H20ClN3O2S2 — CID 59759040

IUPAC2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ccc(-c3ccc(Cl)cc3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H20ClN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-17-8-5-14(11-23-17)13-3-6-15(21)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyXKDWXHBSWGBREY-UHFFFAOYSA-N
MW433.99 g/mol
LogP5.47
Rot. Bonds8

About 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid

2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 59759040) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID59759040
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC Name2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1nc(CCNc2ccc(-c3ccc(Cl)cc3)cn2)cs1)C(=O)O
InChIInChI=1S/C20H20ClN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-17-8-5-14(11-23-17)13-3-6-15(21)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyXKDWXHBSWGBREY-UHFFFAOYSA-N
XLogP5.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.99
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398031
2-[[4-[2-[[5-(4-chlorophenyl)pyrimidin-2-yl]-propan-2-ylamino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759131
2-methyl-2-[[4-[2-[[5-(4-propan-2-yloxyphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759125
2-[[4-[2-[[6-(4-fluorophenyl)-3-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759364
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
2-[[4-[2-[ethyl-[5-(4-methylphenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 143224614
2-methyl-2-[[4-[2-(4-pentylanilino)ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 67396887
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67398751
2-[[4-[2-[[6-(3-chloro-4-fluorophenyl)-1,2-dihydropyridazin-3-yl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 143224598
2-methyl-2-[[4-[2-[(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 141142066
2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758949
2-[[4-[2-[[5-(3-bromophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 11655924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid (CID 59759040) is 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1nc(CCNc2ccc(-c3ccc(Cl)cc3)cn2)cs1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is XKDWXHBSWGBREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c1-20(2,18(25)26)28-19-24-16(12-27-19)9-10-22-17-8-5-14(11-23-17)13-3-6-15(21)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid?
2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 433.99 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(4-chlorophenyl)-2-pyridinyl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 59759040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).