methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

C33H39N2O3S3+ — CID 143274059

IUPACmethyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESC/C=C\c1sc(/C=C(/C=C2/Sc3ccc(/C=C/c4ccccc4)cc3N2CC)CC)[n+](CCCS(=O)(=O)OC)c1C
InChIInChI=1S/C33H39N2O3S3/c1-6-13-30-25(4)35(20-12-21-41(36,37)38-5)33(39-30)24-26(7-2)23-32-34(8-3)29-22-28(18-19-31(29)40-32)17-16-27-14-10-9-11-15-27/h6,9-11,13-19,22-24H,7-8,12,20-21H2,1-5H3/q+1/b13-6-,17-16+
InChIKeyMHAHOANJSKQSKG-QAVTVINQSA-N
MW607.89 g/mol
LogP8.18
Rot. Bonds12

About methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate

methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 143274059) has the molecular formula C33H39N2O3S3+ and a molecular weight of 607.89 g/mol. Its IUPAC name is methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID143274059
Molecular FormulaC33H39N2O3S3+
Molecular Weight607.89 g/mol
Exact Mass607.21
IUPAC Namemethyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate
SMILESC/C=C\c1sc(/C=C(/C=C2/Sc3ccc(/C=C/c4ccccc4)cc3N2CC)CC)[n+](CCCS(=O)(=O)OC)c1C
InChIInChI=1S/C33H39N2O3S3/c1-6-13-30-25(4)35(20-12-21-41(36,37)38-5)33(39-30)24-26(7-2)23-32-34(8-3)29-22-28(18-19-31(29)40-32)17-16-27-14-10-9-11-15-27/h6,9-11,13-19,22-24H,7-8,12,20-21H2,1-5H3/q+1/b13-6-,17-16+
InChIKeyMHAHOANJSKQSKG-QAVTVINQSA-N
XLogP8.18
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate with MolForge

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Related Compounds

3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 4829236
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 2793281
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 21327608
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
1-ethyl-2-[(E)-2-[(E)-[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium iodide
CID 45026349
3-[5-formyl-2-[2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59097490
3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 177462970
3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177462969
2-[2-[2-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 54249752
3-[(2Z)-5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 89222499
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
2-[2-[(E)-2-[(Z)-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]acetic acid
CID 6914181

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate (CID 143274059) is methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is C/C=C\c1sc(/C=C(/C=C2/Sc3ccc(/C=C/c4ccccc4)cc3N2CC)CC)[n+](CCCS(=O)(=O)OC)c1C.
What is the InChIKey of methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is MHAHOANJSKQSKG-QAVTVINQSA-N. The full InChI is InChI=1S/C33H39N2O3S3/c1-6-13-30-25(4)35(20-12-21-41(36,37)38-5)33(39-30)24-26(7-2)23-32-34(8-3)29-22-28(18-19-31(29)40-32)17-16-27-14-10-9-11-15-27/h6,9-11,13-19,22-24H,7-8,12,20-21H2,1-5H3/q+1/b13-6-,17-16+.
What are the key properties of methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate?
methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 607.89 g/mol, XLogP of 8.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-2-[(E)-[3-ethyl-5-[(E)-2-phenylethenyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-4-methyl-5-[(Z)-prop-1-enyl]-1,3-thiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 143274059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).