7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde

C17H18FN3O5S — CID 146539127

IUPAC7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(N4CC(CO)SC4=O)noc3c2F)CCO1
InChIInChI=1S/C17H18FN3O5S/c1-9-5-20(2-3-25-9)14-10(7-22)4-12-15(13(14)18)26-19-16(12)21-6-11(8-23)27-17(21)24/h4,7,9,11,23H,2-3,5-6,8H2,1H3
InChIKeyPFWBMMDSMAJZEV-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.04
Rot. Bonds4

About 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde

7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde (PubChem CID 146539127) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde
PubChem CID146539127
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde
SMILESCC1CN(c2c(C=O)cc3c(N4CC(CO)SC4=O)noc3c2F)CCO1
InChIInChI=1S/C17H18FN3O5S/c1-9-5-20(2-3-25-9)14-10(7-22)4-12-15(13(14)18)26-19-16(12)21-6-11(8-23)27-17(21)24/h4,7,9,11,23H,2-3,5-6,8H2,1H3
InChIKeyPFWBMMDSMAJZEV-UHFFFAOYSA-N
XLogP2.04
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
N-[7-fluoro-5-formyl-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methoxymethane
CID 144673351
3-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-[(2S)-2-methylmorpholin-4-yl]-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 144673337
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
(6'S)-13'-[5-(aminomethyl)-2-oxo-1,3-thiazolidin-3-yl]-17'-fluoro-6'-methylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 146539189
3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one
CID 146539190
N-[5-(1,3-dioxolan-2-yl)-7-fluoro-6-(2-methylmorpholin-4-yl)-1,2-benzoxazol-3-yl]-N-(2-methoxyethyl)formamide;methanol
CID 144673413
(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(hydroxymethyl)-1,3-thiazolidin-2-one;(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfanylmethyl)-1,3-thiazolidin-2-one;(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-5-(methylsulfonylmethyl)-1,3-thiazolidin-2-one;[(5R)-3-[5-(1,3-dioxolan-2-yl)-6,7-difluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-thiazolidin-5-yl]methyl methanesulfonate
CID 158691721
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
CID 87398890
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 90316778

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde (CID 146539127) is 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde is CC1CN(c2c(C=O)cc3c(N4CC(CO)SC4=O)noc3c2F)CCO1.
What is the InChIKey of 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is PFWBMMDSMAJZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c1-9-5-20(2-3-25-9)14-10(7-22)4-12-15(13(14)18)26-19-16(12)21-6-11(8-23)27-17(21)24/h4,7,9,11,23H,2-3,5-6,8H2,1H3.
What are the key properties of 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde?
7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 395.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[5-(hydroxymethyl)-2-oxo-1,3-thiazolidin-3-yl]-6-(2-methylmorpholin-4-yl)-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 146539127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).