1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

C19H11Cl2F3N3O3S+ — CID 50939381

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H10Cl2F3N3O3S/c20-11-5-10(6-12(7-11)30-19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)31-13/h1-8H,9H2/p+1
InChIKeyKKDCCTOCOZXUTO-UHFFFAOYSA-O
MW489.28 g/mol
LogP4.67
Rot. Bonds4

About 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50939381) has the molecular formula C19H11Cl2F3N3O3S+ and a molecular weight of 489.28 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
PubChem CID50939381
Molecular FormulaC19H11Cl2F3N3O3S+
Molecular Weight489.28 g/mol
Exact Mass487.98
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one
SMILESO=c1c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12
InChIInChI=1S/C19H10Cl2F3N3O3S/c20-11-5-10(6-12(7-11)30-19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)31-13/h1-8H,9H2/p+1
InChIKeyKKDCCTOCOZXUTO-UHFFFAOYSA-O
XLogP4.67
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50939381) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is O=c1c(-c2cc(Cl)cc(OC(F)(F)F)c2)c(O)[n+](Cc2cnc(Cl)s2)c2ccccn12.
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
The InChIKey is KKDCCTOCOZXUTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H10Cl2F3N3O3S/c20-11-5-10(6-12(7-11)30-19(22,23)24)15-16(28)26-4-2-1-3-14(26)27(17(15)29)9-13-8-25-18(21)31-13/h1-8H,9H2/p+1.
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 489.28 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-[3-chloro-5-(trifluoromethoxy)phenyl]-2-hydroxypyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50939381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).