[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

C19H13FN2O4S3 — CID 59893154

IUPAC[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESCN1C(=C(F)c2oc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])Sc2sccc21
InChIInChI=1S/C19H13FN2O4S3/c1-21-13-8-9-27-19(13)28-18(21)15(20)17-22(10-29(23,24)25)16-12-5-3-2-4-11(12)6-7-14(16)26-17/h2-9H,10H2,1H3
InChIKeyCGTVQHSPZFSSJC-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.28
Rot. Bonds3

About [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (PubChem CID 59893154) has the molecular formula C19H13FN2O4S3 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
PubChem CID59893154
Molecular FormulaC19H13FN2O4S3
Molecular Weight448.52 g/mol
Exact Mass448.00
IUPAC Name[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESCN1C(=C(F)c2oc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])Sc2sccc21
InChIInChI=1S/C19H13FN2O4S3/c1-21-13-8-9-27-19(13)28-18(21)15(20)17-22(10-29(23,24)25)16-12-5-3-2-4-11(12)6-7-14(16)26-17/h2-9H,10H2,1H3
InChIKeyCGTVQHSPZFSSJC-UHFFFAOYSA-N
XLogP4.28
TPSA77.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z)-3-ethyl-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]-5-[(2Z)-2-(3-methyl-4,5-dihydrobenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 136002168
3-[2-[(E)-2-[(Z)-[3-(carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 20739437
3-[2-[2-[[3-(Carboxymethyl)-5-fluoro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 58716184
2-[5-Fluoro-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 58716185
[2-[Fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonic acid
CID 59893155
4-[5-fluoro-2-[2-[[1-[4-(methanesulfonamido)-4-oxobutyl]benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]-N-methylsulfonylbutanamide
CID 60098366
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098373
3-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 60098374
3-[2-[[3-(Carboxymethyl)-5-fluoro-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098389
3-[2-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
CID 60098393
3-[2-[2-[[5-Fluoro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 60098394
3-[2-[Fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonic acid
CID 91008049

Frequently Asked Questions

What is the IUPAC name of [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The IUPAC name of [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (CID 59893154) is [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The canonical SMILES for [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is CN1C(=C(F)c2oc3ccc4ccccc4c3[n+]2CS(=O)(=O)[O-])Sc2sccc21.
What is the InChIKey of [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The InChIKey is CGTVQHSPZFSSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O4S3/c1-21-13-8-9-27-19(13)28-18(21)15(20)17-22(10-29(23,24)25)16-12-5-3-2-4-11(12)6-7-14(16)26-17/h2-9H,10H2,1H3.
What are the key properties of [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
[2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate has a molecular weight of 448.52 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[fluoro-(1-methylthieno[3,2-d][1,3]thiazol-2-ylidene)methyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 59893154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).