2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid

C21H22BrClN4O2S2 — CID 72735054

IUPAC2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C21H22BrClN4O2S2/c1-2-3-4-5-6-16(19(28)29)31-21-25-17(23)11-18(27-21)26-20-24-15(12-30-20)13-7-9-14(22)10-8-13/h7-12,16H,2-6H2,1H3,(H,28,29)(H,24,25,26,27)
InChIKeyJJSVZPDYZGXUSG-UHFFFAOYSA-N
MW541.92 g/mol
LogP7.28
Rot. Bonds11

About 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid

2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735054) has the molecular formula C21H22BrClN4O2S2 and a molecular weight of 541.92 g/mol. Its IUPAC name is 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735054
Molecular FormulaC21H22BrClN4O2S2
Molecular Weight541.92 g/mol
Exact Mass540.01
IUPAC Name2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C21H22BrClN4O2S2/c1-2-3-4-5-6-16(19(28)29)31-21-25-17(23)11-18(27-21)26-20-24-15(12-30-20)13-7-9-14(22)10-8-13/h7-12,16H,2-6H2,1H3,(H,28,29)(H,24,25,26,27)
InChIKeyJJSVZPDYZGXUSG-UHFFFAOYSA-N
XLogP7.28
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.92
LogP ≤ 57.28
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-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid (CID 72735054) is 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(Br)cc3)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is JJSVZPDYZGXUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O2S2/c1-2-3-4-5-6-16(19(28)29)31-21-25-17(23)11-18(27-21)26-20-24-15(12-30-20)13-7-9-14(22)10-8-13/h7-12,16H,2-6H2,1H3,(H,28,29)(H,24,25,26,27).
What are the key properties of 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 541.92 g/mol, XLogP of 7.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-chloropyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).