2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid

C17H14Cl2N4O2S2 — CID 72734876

IUPAC2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C17H14Cl2N4O2S2/c1-2-12(15(24)25)27-17-21-13(19)7-14(23-17)22-16-20-11(8-26-16)9-3-5-10(18)6-4-9/h3-8,12H,2H2,1H3,(H,24,25)(H,20,21,22,23)
InChIKeyLCLBMLWDCVQHCX-UHFFFAOYSA-N
MW441.37 g/mol
LogP5.61
Rot. Bonds7

About 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid

2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid (PubChem CID 72734876) has the molecular formula C17H14Cl2N4O2S2 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
PubChem CID72734876
Molecular FormulaC17H14Cl2N4O2S2
Molecular Weight441.37 g/mol
Exact Mass439.99
IUPAC Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid
SMILESCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C17H14Cl2N4O2S2/c1-2-12(15(24)25)27-17-21-13(19)7-14(23-17)22-16-20-11(8-26-16)9-3-5-10(18)6-4-9/h3-8,12H,2H2,1H3,(H,24,25)(H,20,21,22,23)
InChIKeyLCLBMLWDCVQHCX-UHFFFAOYSA-N
XLogP5.61
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid (CID 72734876) is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid is CCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
The InChIKey is LCLBMLWDCVQHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O2S2/c1-2-12(15(24)25)27-17-21-13(19)7-14(23-17)22-16-20-11(8-26-16)9-3-5-10(18)6-4-9/h3-8,12H,2H2,1H3,(H,24,25)(H,20,21,22,23).
What are the key properties of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid?
2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid has a molecular weight of 441.37 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 72734876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).