4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

C18H12FN3O2S — CID 4566839

IUPAC4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESCc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C18H12FN3O2S/c1-10-2-7-14-15(8-10)25-18-20-9-13(17(24)22(14)18)21-16(23)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,21,23)
InChIKeyGBDCCCBYSBPPQN-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.61
Rot. Bonds2

About 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide

4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (PubChem CID 4566839) has the molecular formula C18H12FN3O2S and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.

Molecular Properties

Compound Name4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
PubChem CID4566839
Molecular FormulaC18H12FN3O2S
Molecular Weight353.38 g/mol
Exact Mass353.06
IUPAC Name4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
SMILESCc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(F)cc3)c(=O)n12
InChIInChI=1S/C18H12FN3O2S/c1-10-2-7-14-15(8-10)25-18-20-9-13(17(24)22(14)18)21-16(23)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,21,23)
InChIKeyGBDCCCBYSBPPQN-UHFFFAOYSA-N
XLogP3.61
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The IUPAC name of 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide (CID 4566839) is 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide.
What is the SMILES notation for 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The canonical SMILES for 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is Cc1ccc2c(c1)sc1ncc(NC(=O)c3ccc(F)cc3)c(=O)n12.
What is the InChIKey of 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
The InChIKey is GBDCCCBYSBPPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O2S/c1-10-2-7-14-15(8-10)25-18-20-9-13(17(24)22(14)18)21-16(23)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,21,23).
What are the key properties of 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide?
4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide has a molecular weight of 353.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(8-methyl-4-oxopyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide is sourced from PubChem (CID 4566839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).