4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid

C29H30ClN4O7S3+ — CID 72519789

IUPAC4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid
SMILESCCN1C(=CC=Cc2sc3ccc4occc4c3[n+]2CCC(C)S(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C29H29ClN4O7S3/c1-3-32-24-17-22(30)20(18-31)16-23(24)33(12-5-15-43(35,36)37)27(32)6-4-7-28-34(13-10-19(2)44(38,39)40)29-21-11-14-41-25(21)8-9-26(29)42-28/h4,6-9,11,14,16-17,19H,3,5,10,12-13,15H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyVTNJFOYFOFQIPO-UHFFFAOYSA-O
MW678.23 g/mol
LogP5.61
Rot. Bonds11

About 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid

4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid (PubChem CID 72519789) has the molecular formula C29H30ClN4O7S3+ and a molecular weight of 678.23 g/mol. Its IUPAC name is 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid
PubChem CID72519789
Molecular FormulaC29H30ClN4O7S3+
Molecular Weight678.23 g/mol
Exact Mass677.10
IUPAC Name4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid
SMILESCCN1C(=CC=Cc2sc3ccc4occc4c3[n+]2CCC(C)S(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21
InChIInChI=1S/C29H29ClN4O7S3/c1-3-32-24-17-22(30)20(18-31)16-23(24)33(12-5-15-43(35,36)37)27(32)6-4-7-28-34(13-10-19(2)44(38,39)40)29-21-11-14-41-25(21)8-9-26(29)42-28/h4,6-9,11,14,16-17,19H,3,5,10,12-13,15H2,1-2H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyVTNJFOYFOFQIPO-UHFFFAOYSA-O
XLogP5.61
TPSA156.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 55.61
H-Bond Donors ≤ 52
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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Related Compounds

3-[2-[(E,3E)-3-[5,6-dichloro-1-ethyl-3-[3-(trioxidanylsulfanyl)butyl]benzimidazol-2-ylidene]prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 59902778
4-[(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonic acid;3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1]benzothiol-1-yl]propane-1-sulfonic acid
CID 91277117
[5-chloro-6-cyano-3-ethyl-2-[3-[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]methanesulfonate;N,N-diethylethanamine
CID 90926924
2-[(2Z)-5-fluoro-2-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]acetic acid
CID 20600330
3-[2-[(E,3E)-3-(3-methyl-1,3-thiazolidin-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 135453466
3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
CID 76840175
3-[5,6-bis(prop-1-ynyl)-2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72595228
3-[(2Z)-2-[[(3E)-5-(4-chlorophenyl)-3-[[1-(3-sulfopropyl)furo[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]cyclohexen-1-yl]methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 59111131
3-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(3-sulfopropyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-ium-1-yl]propane-1-sulfonate
CID 3035341
3-[5-chloro-6-cyano-3-ethyl-2-[5-[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzimidazol-1-yl]propane-1-sulfonate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 158706720
3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72521774
3-[(2Z)-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]naphtho[2,3-e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 59062129

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid?
The IUPAC name of 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid (CID 72519789) is 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid.
What is the SMILES notation for 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid?
The canonical SMILES for 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid is CCN1C(=CC=Cc2sc3ccc4occc4c3[n+]2CCC(C)S(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(C#N)c(Cl)cc21.
What is the InChIKey of 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid?
The InChIKey is VTNJFOYFOFQIPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29ClN4O7S3/c1-3-32-24-17-22(30)20(18-31)16-23(24)33(12-5-15-43(35,36)37)27(32)6-4-7-28-34(13-10-19(2)44(38,39)40)29-21-11-14-41-25(21)8-9-26(29)42-28/h4,6-9,11,14,16-17,19H,3,5,10,12-13,15H2,1-2H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid?
4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid has a molecular weight of 678.23 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[6-chloro-5-cyano-1-ethyl-3-(3-sulfopropyl)benzimidazol-2-ylidene]prop-1-enyl]furo[3,2-e][1,3]benzothiazol-1-ium-1-yl]butane-2-sulfonic acid is sourced from PubChem (CID 72519789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).