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

C35H37Cl2N4O7S3+ — CID 58817119

IUPAC2-(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
SMILESCC(C(=O)O)N(CCC(=O)NCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C35H36Cl2N4O7S3/c1-23(35(44)45)39(27-9-5-24(22-42)6-10-27)17-13-32(43)38-14-2-3-15-40-28-19-25(36)7-11-30(28)49-33(40)21-34-41(16-4-18-51(46,47)48)29-20-26(37)8-12-31(29)50-34/h5-12,19-23H,2-4,13-18H2,1H3,(H2-,38,43,44,45,46,47,48)/p+1
InChIKeySPDKUTLQFDTBJG-UHFFFAOYSA-O
MW792.81 g/mol
LogP6.76
Rot. Bonds17

About 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

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 (PubChem CID 58817119) has the molecular formula C35H37Cl2N4O7S3+ and a molecular weight of 792.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID58817119
Molecular FormulaC35H37Cl2N4O7S3+
Molecular Weight792.81 g/mol
Exact Mass791.12
IUPAC Name2-(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
SMILESCC(C(=O)O)N(CCC(=O)NCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C35H36Cl2N4O7S3/c1-23(35(44)45)39(27-9-5-24(22-42)6-10-27)17-13-32(43)38-14-2-3-15-40-28-19-25(36)7-11-30(28)49-33(40)21-34-41(16-4-18-51(46,47)48)29-20-26(37)8-12-31(29)50-34/h5-12,19-23H,2-4,13-18H2,1H3,(H2-,38,43,44,45,46,47,48)/p+1
InChIKeySPDKUTLQFDTBJG-UHFFFAOYSA-O
XLogP6.76
TPSA148.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.81
LogP ≤ 56.76
H-Bond Donors ≤ 53
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'}

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
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
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
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-[(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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)O)N(CCC(=O)NCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)c1ccc(C=O)cc1.
What is the InChIKey of 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?
The InChIKey is SPDKUTLQFDTBJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36Cl2N4O7S3/c1-23(35(44)45)39(27-9-5-24(22-42)6-10-27)17-13-32(43)38-14-2-3-15-40-28-19-25(36)7-11-30(28)49-33(40)21-34-41(16-4-18-51(46,47)48)29-20-26(37)8-12-31(29)50-34/h5-12,19-23H,2-4,13-18H2,1H3,(H2-,38,43,44,45,46,47,48)/p+1.
What are the key properties of 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?
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 has a molecular weight of 792.81 g/mol, XLogP of 6.76, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58817119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).