(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate

C19H17FN2O4S — CID 8509433

IUPAC(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(F)c1
InChIInChI=1S/C19H17FN2O4S/c1-25-12-6-7-13(14(20)9-12)18(24)26-10-11-8-17(23)22-15-4-2-3-5-16(15)27-19(22)21-11/h6-9H,2-5,10H2,1H3
InChIKeyBZZACKOTNGQWPW-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.14
Rot. Bonds4

About (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate

(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate (PubChem CID 8509433) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
PubChem CID8509433
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(F)c1
InChIInChI=1S/C19H17FN2O4S/c1-25-12-6-7-13(14(20)9-12)18(24)26-10-11-8-17(23)22-15-4-2-3-5-16(15)27-19(22)21-11/h6-9H,2-5,10H2,1H3
InChIKeyBZZACKOTNGQWPW-UHFFFAOYSA-N
XLogP3.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate?
The IUPAC name of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate (CID 8509433) is (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate?
The canonical SMILES for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c(F)c1.
What is the InChIKey of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate?
The InChIKey is BZZACKOTNGQWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c1-25-12-6-7-13(14(20)9-12)18(24)26-10-11-8-17(23)22-15-4-2-3-5-16(15)27-19(22)21-11/h6-9H,2-5,10H2,1H3.
What are the key properties of (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate?
(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8509433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).