2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C18H10F3N3O3S — CID 135493579

IUPAC2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)9-4-3-5-10(8-9)22-14(25)13-15(26)23-17-24(16(13)27)11-6-1-2-7-12(11)28-17/h1-8,26H,(H,22,25)
InChIKeyXNGIXLPLPWPESB-UHFFFAOYSA-N
MW405.36 g/mol
LogP3.89
Rot. Bonds2

About 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 135493579) has the molecular formula C18H10F3N3O3S and a molecular weight of 405.36 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID135493579
Molecular FormulaC18H10F3N3O3S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC Name2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nc2sc3ccccc3n2c1=O
InChIInChI=1S/C18H10F3N3O3S/c19-18(20,21)9-4-3-5-10(8-9)22-14(25)13-15(26)23-17-24(16(13)27)11-6-1-2-7-12(11)28-17/h1-8,26H,(H,22,25)
InChIKeyXNGIXLPLPWPESB-UHFFFAOYSA-N
XLogP3.89
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 135493579) is 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nc2sc3ccccc3n2c1=O.
What is the InChIKey of 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is XNGIXLPLPWPESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O3S/c19-18(20,21)9-4-3-5-10(8-9)22-14(25)13-15(26)23-17-24(16(13)27)11-6-1-2-7-12(11)28-17/h1-8,26H,(H,22,25).
What are the key properties of 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 405.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-N-[3-(trifluoromethyl)phenyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 135493579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).