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

C22H19Cl2N2O6S3- — CID 58635124

IUPAC2-[5-chloro-2-[2-[[5-chloro-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(=Cc1sc2cc(Cl)sc2[n+]1CC(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H20Cl2N2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(24)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(23)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p-1
InChIKeyMCIGNNWCZCOHCT-UHFFFAOYSA-M
MW574.51 g/mol
LogP3.78
Rot. Bonds9

About 2-[5-chloro-2-[2-[[5-chloro-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-[2-[[5-chloro-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 58635124) has the molecular formula C22H19Cl2N2O6S3- and a molecular weight of 574.51 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[[5-chloro-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-[2-[[5-chloro-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 CID58635124
Molecular FormulaC22H19Cl2N2O6S3-
Molecular Weight574.51 g/mol
Exact Mass572.98
IUPAC Name2-[5-chloro-2-[2-[[5-chloro-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(=Cc1sc2cc(Cl)sc2[n+]1CC(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H20Cl2N2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(24)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(23)4-5-16(15)32-19/h4-5,8-11H,2-3,6-7,12H2,1H3,(H-,27,28,29,30,31)/p-1
InChIKeyMCIGNNWCZCOHCT-UHFFFAOYSA-M
XLogP3.78
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 53.78
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'}

Analyze 2-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-d][1,3]thiazol-3-ium-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[[5-chloro-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-[2-[[5-chloro-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 58635124) is 2-[5-chloro-2-[2-[[5-chloro-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-[2-[[5-chloro-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-[2-[[5-chloro-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(=Cc1sc2cc(Cl)sc2[n+]1CC(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].
What is the InChIKey of 2-[5-chloro-2-[2-[[5-chloro-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 MCIGNNWCZCOHCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H20Cl2N2O6S3/c1-2-13(9-20-26(12-21(27)28)22-17(33-20)11-18(24)34-22)8-19-25(6-3-7-35(29,30)31)15-10-14(23)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-[2-[[5-chloro-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-[2-[[5-chloro-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 574.51 g/mol, XLogP of 3.78, 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-[2-[[5-chloro-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 58635124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).