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

C35H37Cl2N4O6S3+ — CID 54013895

IUPAC2-(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
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CNC(=O)CCN(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C35H36Cl2N4O6S3/c1-3-24(18-33-40(15-7-17-50(45,46)47)28-20-25(36)10-12-30(28)48-33)19-34-41(29-21-26(37)11-13-31(29)49-34)22-38-32(42)14-16-39(23(2)35(43)44)27-8-5-4-6-9-27/h4-6,8-13,18-21,23H,3,7,14-17,22H2,1-2H3,(H2-,38,42,43,44,45,46,47)/p+1
InChIKeyOZAKEGPHSMXEFS-UHFFFAOYSA-O
MW776.81 g/mol
LogP7.46
Rot. Bonds15

About 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

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 (PubChem CID 54013895) has the molecular formula C35H37Cl2N4O6S3+ and a molecular weight of 776.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID54013895
Molecular FormulaC35H37Cl2N4O6S3+
Molecular Weight776.81 g/mol
Exact Mass775.12
IUPAC Name2-(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
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CNC(=O)CCN(c1ccccc1)C(C)C(=O)O
InChIInChI=1S/C35H36Cl2N4O6S3/c1-3-24(18-33-40(15-7-17-50(45,46)47)28-20-25(36)10-12-30(28)48-33)19-34-41(29-21-26(37)11-13-31(29)49-34)22-38-32(42)14-16-39(23(2)35(43)44)27-8-5-4-6-9-27/h4-6,8-13,18-21,23H,3,7,14-17,22H2,1-2H3,(H2-,38,42,43,44,45,46,47)/p+1
InChIKeyOZAKEGPHSMXEFS-UHFFFAOYSA-O
XLogP7.46
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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
4-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[2-(methanesulfonamido)-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15219519
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
3-[5-chloro-2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfinate
CID 54299013
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-(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
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 15766194
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
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-[(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
5-[5-chloro-2-[2-[[5-chloro-3-[6-(trimethylazaniumyl)hexyl]-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentyl-trimethylazanium
CID 59076362
3-[(2Z)-2-[(2E)-2-[[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-chloro-1,3-benzothiazol-3-yl]propanoic acid iodide
CID 25076593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCS(=O)(=O)O)=C\c1sc2ccc(Cl)cc2[n+]1CNC(=O)CCN(c1ccccc1)C(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is OZAKEGPHSMXEFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36Cl2N4O6S3/c1-3-24(18-33-40(15-7-17-50(45,46)47)28-20-25(36)10-12-30(28)48-33)19-34-41(29-21-26(37)11-13-31(29)49-34)22-38-32(42)14-16-39(23(2)35(43)44)27-8-5-4-6-9-27/h4-6,8-13,18-21,23H,3,7,14-17,22H2,1-2H3,(H2-,38,42,43,44,45,46,47)/p+1.
What are the key properties of 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?
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 has a molecular weight of 776.81 g/mol, XLogP of 7.46, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54013895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).