2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid

C45H40ClN5O10S7+2 — CID 59903048

About 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid

2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid (PubChem CID 59903048) has the molecular formula C45H40ClN5O10S7+2 and a molecular weight of 1070.76 g/mol. Its IUPAC name is 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid
• PubChem CID: 59903048
• Molecular Formula: C45H40ClN5O10S7+2
• Molecular Weight: 1070.76 g/mol
• Exact Mass: 1069.05
• IUPAC Name: 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid
• SMILES: O=C(C[n+]1c(C=C2Sc3cc(S(=O)(=O)O)ccc3N2CCCS(=O)(=O)O)sc2ccccc21)NC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C45H38ClN5O10S7/c46-31-13-17-39-36(23-31)49(19-7-21-67(56,57)58)43(63-39)26-45-51(35-22-30(12-16-38(35)64-45)29-8-2-1-3-9-29)28-47-41(52)27-50-33-10-4-5-11-37(33)62-44(50)25-42-48(18-6-20-66(53,54)55)34-15-14-32(68(59,60)61)24-40(34)65-42/h1-5,8-17,22-26H,6-7,18-21,27-28H2,(H2-2,47,52,53,54,55,56,57,58,59,60,61)/p+2
• InChIKey: WKQHXWQXLCLJPN-UHFFFAOYSA-P
• XLogP: 8.41
• TPSA: 206.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.76
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid?

The IUPAC name of 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid (CID 59903048) is 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid.

What is the SMILES notation for 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid?

The canonical SMILES for 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid is O=C(C[n+]1c(C=C2Sc3cc(S(=O)(=O)O)ccc3N2CCCS(=O)(=O)O)sc2ccccc21)NC[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)O)sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid?

The InChIKey is WKQHXWQXLCLJPN-UHFFFAOYSA-P. The full InChI is InChI=1S/C45H38ClN5O10S7/c46-31-13-17-39-36(23-31)49(19-7-21-67(56,57)58)43(63-39)26-45-51(35-22-30(12-16-38(35)64-45)29-8-2-1-3-9-29)28-47-41(52)27-50-33-10-4-5-11-37(33)62-44(50)25-42-48(18-6-20-66(53,54)55)34-15-14-32(68(59,60)61)24-40(34)65-42/h1-5,8-17,22-26H,6-7,18-21,27-28H2,(H2-2,47,52,53,54,55,56,57,58,59,60,61)/p+2.

What are the key properties of 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid?

2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 1070.76 g/mol, XLogP of 8.41, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]-5-phenyl-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-(3-sulfopropyl)-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 59903048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).