2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate

C22H19ClFN2O6S3- — CID 23528483

IUPAC2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate
SMILESCCC(=C/c1sc2cc(Cl)sc2[n+]1CC(=O)[O-])/C=C1/Oc2ccc(F)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H20ClFN2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(23)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(24)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p-1
InChIKeyVHSJWVZIRYOKRL-UHFFFAOYSA-M
MW558.05 g/mol
LogP3.26
Rot. Bonds9

About 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate

2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate (PubChem CID 23528483) has the molecular formula C22H19ClFN2O6S3- and a molecular weight of 558.05 g/mol. Its IUPAC name is 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate.

Molecular Properties

Compound Name2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate
PubChem CID23528483
Molecular FormulaC22H19ClFN2O6S3-
Molecular Weight558.05 g/mol
Exact Mass557.01
IUPAC Name2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate
SMILESCCC(=C/c1sc2cc(Cl)sc2[n+]1CC(=O)[O-])/C=C1/Oc2ccc(F)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H20ClFN2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(23)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(24)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p-1
InChIKeyVHSJWVZIRYOKRL-UHFFFAOYSA-M
XLogP3.26
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate?
The IUPAC name of 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate (CID 23528483) is 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate.
What is the SMILES notation for 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate?
The canonical SMILES for 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate is CCC(=C/c1sc2cc(Cl)sc2[n+]1CC(=O)[O-])/C=C1/Oc2ccc(F)cc2N1CCCS(=O)(=O)[O-].
What is the InChIKey of 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate?
The InChIKey is VHSJWVZIRYOKRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20ClFN2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(23)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(24)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p-1.
What are the key properties of 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate?
2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate has a molecular weight of 558.05 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(Z)-2-[(E)-[5-fluoro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate is sourced from PubChem (CID 23528483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).