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

C19H18Cl2N4O2S2 — CID 72734875

IUPAC2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C19H18Cl2N4O2S2/c1-2-3-4-14(17(26)27)29-19-23-15(21)9-16(25-19)24-18-22-13(10-28-18)11-5-7-12(20)8-6-11/h5-10,14H,2-4H2,1H3,(H,26,27)(H,22,23,24,25)
InChIKeyHPJALSYEFMQTCL-UHFFFAOYSA-N
MW469.42 g/mol
LogP6.39
Rot. Bonds9

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

2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid (PubChem CID 72734875) has the molecular formula C19H18Cl2N4O2S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid
PubChem CID72734875
Molecular FormulaC19H18Cl2N4O2S2
Molecular Weight469.42 g/mol
Exact Mass468.02
IUPAC Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid
SMILESCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C19H18Cl2N4O2S2/c1-2-3-4-14(17(26)27)29-19-23-15(21)9-16(25-19)24-18-22-13(10-28-18)11-5-7-12(20)8-6-11/h5-10,14H,2-4H2,1H3,(H,26,27)(H,22,23,24,25)
InChIKeyHPJALSYEFMQTCL-UHFFFAOYSA-N
XLogP6.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.39
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]sulfanylhexanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid (CID 72734875) is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid is CCCCC(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]sulfanylhexanoic acid?
The InChIKey is HPJALSYEFMQTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O2S2/c1-2-3-4-14(17(26)27)29-19-23-15(21)9-16(25-19)24-18-22-13(10-28-18)11-5-7-12(20)8-6-11/h5-10,14H,2-4H2,1H3,(H,26,27)(H,22,23,24,25).
What are the key properties of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid?
2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanylhexanoic acid has a molecular weight of 469.42 g/mol, XLogP of 6.39, 9 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]sulfanylhexanoic acid is sourced from PubChem (CID 72734875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).