7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde

C20H22FN3O4S — CID 146539737

IUPAC7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(N4C(=O)SC5CCCCC54)noc3c2F)CCO1
InChIInChI=1S/C20H22FN3O4S/c1-11-9-23(6-7-27-11)17-12(10-25)8-13-18(16(17)21)28-22-19(13)24-14-4-2-3-5-15(14)29-20(24)26/h8,10-11,14-15H,2-7,9H2,1H3
InChIKeyFADMYMJBPLWFGW-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.99
Rot. Bonds3

About 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde

7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 146539737) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID146539737
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(N4C(=O)SC5CCCCC54)noc3c2F)CCO1
InChIInChI=1S/C20H22FN3O4S/c1-11-9-23(6-7-27-11)17-12(10-25)8-13-18(16(17)21)28-22-19(13)24-14-4-2-3-5-15(14)29-20(24)26/h8,10-11,14-15H,2-7,9H2,1H3
InChIKeyFADMYMJBPLWFGW-UHFFFAOYSA-N
XLogP3.99
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde (CID 146539737) is 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(N4C(=O)SC5CCCCC54)noc3c2F)CCO1.
What is the InChIKey of 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is FADMYMJBPLWFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-11-9-23(6-7-27-11)17-12(10-25)8-13-18(16(17)21)28-22-19(13)24-14-4-2-3-5-15(14)29-20(24)26/h8,10-11,14-15H,2-7,9H2,1H3.
What are the key properties of 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde?
7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 419.48 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(2-methylmorpholin-4-yl)-3-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-yl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 146539737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).