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

C21H25FN3O2S+ — CID 9318397

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H24FN3O2S/c1-3-24(12-14-8-9-18(27-2)16(22)10-14)13-15-11-20(26)25-17-6-4-5-7-19(17)28-21(25)23-15/h8-11H,3-7,12-13H2,1-2H3/p+1
InChIKeyAMSSNUQIRFQQPU-UHFFFAOYSA-O
MW402.52 g/mol
LogP2.39
Rot. Bonds6

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

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium (PubChem CID 9318397) has the molecular formula C21H25FN3O2S+ and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
PubChem CID9318397
Molecular FormulaC21H25FN3O2S+
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H24FN3O2S/c1-3-24(12-14-8-9-18(27-2)16(22)10-14)13-15-11-20(26)25-17-6-4-5-7-19(17)28-21(25)23-15/h8-11H,3-7,12-13H2,1-2H3/p+1
InChIKeyAMSSNUQIRFQQPU-UHFFFAOYSA-O
XLogP2.39
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium (CID 9318397) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)Cc1cc(=O)n2c3c(sc2n1)CCCC3.
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
The InChIKey is AMSSNUQIRFQQPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24FN3O2S/c1-3-24(12-14-8-9-18(27-2)16(22)10-14)13-15-11-20(26)25-17-6-4-5-7-19(17)28-21(25)23-15/h8-11H,3-7,12-13H2,1-2H3/p+1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium has a molecular weight of 402.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methyl]azanium is sourced from PubChem (CID 9318397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).