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

C20H14F3N3O3S — CID 126470263

IUPAC8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc2c(c1)sc1ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C20H14F3N3O3S/c1-29-13-5-6-15-16(8-13)30-19-25-10-14(18(28)26(15)19)17(27)24-9-11-3-2-4-12(7-11)20(21,22)23/h2-8,10H,9H2,1H3,(H,24,27)
InChIKeyDISHOUQUPNYZSF-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.87
Rot. Bonds4

About 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 126470263) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID126470263
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESCOc1ccc2c(c1)sc1ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n12
InChIInChI=1S/C20H14F3N3O3S/c1-29-13-5-6-15-16(8-13)30-19-25-10-14(18(28)26(15)19)17(27)24-9-11-3-2-4-12(7-11)20(21,22)23/h2-8,10H,9H2,1H3,(H,24,27)
InChIKeyDISHOUQUPNYZSF-UHFFFAOYSA-N
XLogP3.87
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 126470263) is 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is COc1ccc2c(c1)sc1ncc(C(=O)NCc3cccc(C(F)(F)F)c3)c(=O)n12.
What is the InChIKey of 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is DISHOUQUPNYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-29-13-5-6-15-16(8-13)30-19-25-10-14(18(28)26(15)19)17(27)24-9-11-3-2-4-12(7-11)20(21,22)23/h2-8,10H,9H2,1H3,(H,24,27).
What are the key properties of 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 126470263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).