2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid

C35H36Cl2N3O7S3+ — CID 59916343

IUPAC2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C35H35Cl2N3O7S3/c1-23(35(43)44)38(27-10-6-24(22-41)7-11-27)17-14-28(42)5-2-3-15-39-29-19-25(36)8-12-31(29)48-33(39)21-34-40(16-4-18-50(45,46)47)30-20-26(37)9-13-32(30)49-34/h6-13,19-23H,2-5,14-18H2,1H3,(H-,43,44,45,46,47)/p+1
InChIKeyKDPCQUYSHQZONQ-UHFFFAOYSA-O
MW777.79 g/mol
LogP7.61
Rot. Bonds17

About 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid

2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid (PubChem CID 59916343) has the molecular formula C35H36Cl2N3O7S3+ and a molecular weight of 777.79 g/mol. Its IUPAC name is 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid.

Molecular Properties

Compound Name2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
PubChem CID59916343
Molecular FormulaC35H36Cl2N3O7S3+
Molecular Weight777.79 g/mol
Exact Mass776.11
IUPAC Name2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
SMILESCC(C(=O)O)N(CCC(=O)CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C35H35Cl2N3O7S3/c1-23(35(43)44)38(27-10-6-24(22-41)7-11-27)17-14-28(42)5-2-3-15-39-29-19-25(36)8-12-31(29)48-33(39)21-34-40(16-4-18-50(45,46)47)30-20-26(37)9-13-32(30)49-34/h6-13,19-23H,2-5,14-18H2,1H3,(H-,43,44,45,46,47)/p+1
InChIKeyKDPCQUYSHQZONQ-UHFFFAOYSA-O
XLogP7.61
TPSA136.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.79
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-(N-[3-[4-[5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butylamino]-3-oxopropyl]-4-formylanilino)propanoic acid
CID 58817119
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 91612051
2-(N-[3-[[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]anilino)propanoic acid
CID 54013895
3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 54282827
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 20661515
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
3-[5-chloro-2-[[5-iodo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid;N,N-diethylethanamine
CID 160937760
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005
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
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 22943013
3-[5-chloro-2-[[3-(3-sulfopropyl)-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 54416116

Frequently Asked Questions

What is the IUPAC name of 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid?
The IUPAC name of 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid (CID 59916343) is 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid.
What is the SMILES notation for 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid?
The canonical SMILES for 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid is CC(C(=O)O)N(CCC(=O)CCCCN1/C(=C/c2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1.
What is the InChIKey of 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid?
The InChIKey is KDPCQUYSHQZONQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35Cl2N3O7S3/c1-23(35(43)44)38(27-10-6-24(22-41)7-11-27)17-14-28(42)5-2-3-15-39-29-19-25(36)8-12-31(29)48-33(39)21-34-40(16-4-18-50(45,46)47)30-20-26(37)9-13-32(30)49-34/h6-13,19-23H,2-5,14-18H2,1H3,(H-,43,44,45,46,47)/p+1.
What are the key properties of 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid?
2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid has a molecular weight of 777.79 g/mol, XLogP of 7.61, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid is sourced from PubChem (CID 59916343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).