4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

C40H38N3O4S3+ — CID 74059439

IUPAC4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCN1C(=CC2=CC(=Cc3sc4ccc(-n5ccc6ccccc65)cc4[n+]3CCCCS(=O)(=O)O)C(C)(C)c3ccoc32)Sc2ccccc21
InChIInChI=1S/C40H37N3O4S3/c1-4-41-33-13-7-8-14-35(33)48-37(41)24-28-23-29(40(2,3)31-18-21-47-39(28)31)25-38-43(19-9-10-22-50(44,45)46)34-26-30(15-16-36(34)49-38)42-20-17-27-11-5-6-12-32(27)42/h5-8,11-18,20-21,23-26H,4,9-10,19,22H2,1-3H3/p+1
InChIKeyMDADXFIDVSJYGH-UHFFFAOYSA-O
MW720.96 g/mol
LogP9.63
Rot. Bonds9

About 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid

4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (PubChem CID 74059439) has the molecular formula C40H38N3O4S3+ and a molecular weight of 720.96 g/mol. Its IUPAC name is 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
PubChem CID74059439
Molecular FormulaC40H38N3O4S3+
Molecular Weight720.96 g/mol
Exact Mass720.20
IUPAC Name4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
SMILESCCN1C(=CC2=CC(=Cc3sc4ccc(-n5ccc6ccccc65)cc4[n+]3CCCCS(=O)(=O)O)C(C)(C)c3ccoc32)Sc2ccccc21
InChIInChI=1S/C40H37N3O4S3/c1-4-41-33-13-7-8-14-35(33)48-37(41)24-28-23-29(40(2,3)31-18-21-47-39(28)31)25-38-43(19-9-10-22-50(44,45)46)34-26-30(15-16-36(34)49-38)42-20-17-27-11-5-6-12-32(27)42/h5-8,11-18,20-21,23-26H,4,9-10,19,22H2,1-3H3/p+1
InChIKeyMDADXFIDVSJYGH-UHFFFAOYSA-O
XLogP9.63
TPSA79.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid with MolForge

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Related Compounds

naphtho(1,2-d)thiazolium, 2-(3-(3-ethyl-5-methyl-2(3h)-benzothiazolylidene)-2-(2-furanyl)-1-propen-1-yl)-1-(3-sulfopropyl)-, inner salt
CID 6437509
3-[2-[3-(3-Ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 109891
3-[2-[3-(3-Ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-2-(furan-2-yl)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 109892
3-[(2Z)-5-indol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20600342
3-[(2Z)-5-pyrrol-1-yl-2-[[1-(3-sulfonatopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20600346
4-[2-[(Z)-[7-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2,3-dihydro-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 60068031
3-[2-[[3-[[5-Indol-1-yl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-pyrrol-1-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72605311
4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-2H-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 72639555
3-[5-Indol-1-yl-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 73684301
3-[5-Pyrrol-1-yl-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 73684305
Ethanesulfonate;5-(furan-2-yl)-2-[3-[5-(furan-2-yl)-3-methyl-1,3-benzothiazol-3-ium-2-yl]-2-phenylprop-2-enylidene]-3-methyl-1,3-benzothiazole
CID 91585070
4-[2-[(Z)-[7-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate
CID 136137256

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid (CID 74059439) is 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is CCN1C(=CC2=CC(=Cc3sc4ccc(-n5ccc6ccccc65)cc4[n+]3CCCCS(=O)(=O)O)C(C)(C)c3ccoc32)Sc2ccccc21.
What is the InChIKey of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
The InChIKey is MDADXFIDVSJYGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H37N3O4S3/c1-4-41-33-13-7-8-14-35(33)48-37(41)24-28-23-29(40(2,3)31-18-21-47-39(28)31)25-38-43(19-9-10-22-50(44,45)46)34-26-30(15-16-36(34)49-38)42-20-17-27-11-5-6-12-32(27)42/h5-8,11-18,20-21,23-26H,4,9-10,19,22H2,1-3H3/p+1.
What are the key properties of 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid?
4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid has a molecular weight of 720.96 g/mol, XLogP of 9.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-4,4-dimethyl-1-benzofuran-5-ylidene]methyl]-5-indol-1-yl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 74059439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).