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

C21H21Cl3N4O2S2 — CID 72735242

IUPAC2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)O
InChIInChI=1S/C21H21Cl3N4O2S2/c1-2-3-4-5-6-16(19(29)30)32-21-26-17(24)10-18(28-21)27-20-25-15(11-31-20)13-8-7-12(22)9-14(13)23/h7-11,16H,2-6H2,1H3,(H,29,30)(H,25,26,27,28)
InChIKeyIUAKPBKWPBMZHK-UHFFFAOYSA-N
MW531.92 g/mol
LogP7.82
Rot. Bonds11

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

2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735242) has the molecular formula C21H21Cl3N4O2S2 and a molecular weight of 531.92 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735242
Molecular FormulaC21H21Cl3N4O2S2
Molecular Weight531.92 g/mol
Exact Mass530.02
IUPAC Name2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)O
InChIInChI=1S/C21H21Cl3N4O2S2/c1-2-3-4-5-6-16(19(29)30)32-21-26-17(24)10-18(28-21)27-20-25-15(11-31-20)13-8-7-12(22)9-14(13)23/h7-11,16H,2-6H2,1H3,(H,29,30)(H,25,26,27,28)
InChIKeyIUAKPBKWPBMZHK-UHFFFAOYSA-N
XLogP7.82
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.92
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735242) is 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is IUAKPBKWPBMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O2S2/c1-2-3-4-5-6-16(19(29)30)32-21-26-17(24)10-18(28-21)27-20-25-15(11-31-20)13-8-7-12(22)9-14(13)23/h7-11,16H,2-6H2,1H3,(H,29,30)(H,25,26,27,28).
What are the key properties of 2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 531.92 g/mol, XLogP of 7.82, 11 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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).