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

C25H16Cl2N4O2S2 — CID 72734879

IUPAC2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H16Cl2N4O2S2/c26-16-10-8-15(9-11-16)19-13-34-24(28-19)30-21-12-20(27)29-25(31-21)35-22(23(32)33)18-7-3-5-14-4-1-2-6-17(14)18/h1-13,22H,(H,32,33)(H,28,29,30,31)
InChIKeyUCPBLSHCPJHPDF-UHFFFAOYSA-N
MW539.47 g/mol
LogP7.72
Rot. Bonds7

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

2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 72734879) has the molecular formula C25H16Cl2N4O2S2 and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID72734879
Molecular FormulaC25H16Cl2N4O2S2
Molecular Weight539.47 g/mol
Exact Mass538.01
IUPAC Name2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12
InChIInChI=1S/C25H16Cl2N4O2S2/c26-16-10-8-15(9-11-16)19-13-34-24(28-19)30-21-12-20(27)29-25(31-21)35-22(23(32)33)18-7-3-5-14-4-1-2-6-17(14)18/h1-13,22H,(H,32,33)(H,28,29,30,31)
InChIKeyUCPBLSHCPJHPDF-UHFFFAOYSA-N
XLogP7.72
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.47
LogP ≤ 57.72
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]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 72734879) is 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is UCPBLSHCPJHPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O2S2/c26-16-10-8-15(9-11-16)19-13-34-24(28-19)30-21-12-20(27)29-25(31-21)35-22(23(32)33)18-7-3-5-14-4-1-2-6-17(14)18/h1-13,22H,(H,32,33)(H,28,29,30,31).
What are the key properties of 2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 539.47 g/mol, XLogP of 7.72, 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]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 72734879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).