disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride

C50H36N14Na2O6S6 — CID 173333414

About disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride

disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride (PubChem CID 173333414) has the molecular formula C50H36N14Na2O6S6 and a molecular weight of 1167.31 g/mol. Its IUPAC name is disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride.

Molecular Properties

• Compound Name: disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
• PubChem CID: 173333414
• Molecular Formula: C50H36N14Na2O6S6
• Molecular Weight: 1167.31 g/mol
• Exact Mass: 1166.11
• IUPAC Name: disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride
• SMILES: O=S(=O)(O)c1cc(Nc2cc(Nc3nc4ccccc4s3)nc(Nc3nc4ccccc4s3)n2)ccc1C=Cc1ccc(Nc2cc(Nc3nc4ccccc4s3)nc(Nc3nc4ccccc4s3)n2)cc1S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C50H34N14O6S6.2Na.2H/c65-75(66,67)39-23-29(51-41-25-43(61-47-53-31-9-1-5-13-35(31)71-47)59-45(57-41)63-49-55-33-11-3-7-15-37(33)73-49)21-19-27(39)17-18-28-20-22-30(24-40(28)76(68,69)70)52-42-26-44(62-48-54-32-10-2-6-14-36(32)72-48)60-46(58-42)64-50-56-34-12-4-8-16-38(34)74-50;;;;/h1-26H,(H,65,66,67)(H,68,69,70)(H3,51,53,55,57,59,61,63)(H3,52,54,56,58,60,62,64);;;;/q;2*+1;2*-1
• InChIKey: MJNKSKXVWQJXOK-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 284.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.31
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The IUPAC name of disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride (CID 173333414) is disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride.

What is the SMILES notation for disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The canonical SMILES for disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride is O=S(=O)(O)c1cc(Nc2cc(Nc3nc4ccccc4s3)nc(Nc3nc4ccccc4s3)n2)ccc1C=Cc1ccc(Nc2cc(Nc3nc4ccccc4s3)nc(Nc3nc4ccccc4s3)n2)cc1S(=O)(=O)O.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

The InChIKey is MJNKSKXVWQJXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N14O6S6.2Na.2H/c65-75(66,67)39-23-29(51-41-25-43(61-47-53-31-9-1-5-13-35(31)71-47)59-45(57-41)63-49-55-33-11-3-7-15-37(33)73-49)21-19-27(39)17-18-28-20-22-30(24-40(28)76(68,69)70)52-42-26-44(62-48-54-32-10-2-6-14-36(32)72-48)60-46(58-42)64-50-56-34-12-4-8-16-38(34)74-50;;;;/h1-26H,(H,65,66,67)(H,68,69,70)(H3,51,53,55,57,59,61,63)(H3,52,54,56,58,60,62,64);;;;/q;2*+1;2*-1.

What are the key properties of disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride?

disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride has a molecular weight of 1167.31 g/mol, XLogP of 7.06, 16 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;5-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-[2-[4-[[2,6-bis(1,3-benzothiazol-2-ylamino)pyrimidin-4-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid;hydride is sourced from PubChem (CID 173333414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).