disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate

C32H25ClN10Na2O9S3 — CID 172936264

About disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate

disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate (PubChem CID 172936264) has the molecular formula C32H25ClN10Na2O9S3 and a molecular weight of 871.25 g/mol. Its IUPAC name is disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate.

Molecular Properties

• Compound Name: disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate
• PubChem CID: 172936264
• Molecular Formula: C32H25ClN10Na2O9S3
• Molecular Weight: 871.25 g/mol
• Exact Mass: 870.05
• IUPAC Name: disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate
• SMILES: [H]/N=C(\[O-])C1=C(C)/C(=N\Nc2cc(/N=c3\nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)nc(Cl)[nH]3)ccc2S(=O)(=O)[O-])C(=O)N(CC)C1=O.[Na+].[Na+]
• InChI: InChI=1S/C32H27ClN10O9S3.2Na/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52;;/h5-13,41H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40);;/q;2*+1/p-2/b42-23+
• InChIKey: BWSKGMQBYKIQKD-YQFMASOQSA-L
• XLogP: -3.01
• TPSA: 299.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.25
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate?

The IUPAC name of disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate (CID 172936264) is disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate.

What is the SMILES notation for disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate?

The canonical SMILES for disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate is [H]/N=C(\[O-])C1=C(C)/C(=N\Nc2cc(/N=c3\nc(Nc4ccc(-c5nc6ccc(C)c(S(=O)(=O)O)c6s5)cc4)nc(Cl)[nH]3)ccc2S(=O)(=O)[O-])C(=O)N(CC)C1=O.[Na+].[Na+].

What is the InChIKey of disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate?

The InChIKey is BWSKGMQBYKIQKD-YQFMASOQSA-L. The full InChI is InChI=1S/C32H27ClN10O9S3.2Na/c1-4-43-28(45)22(26(34)44)15(3)23(29(43)46)42-41-20-13-18(10-12-21(20)54(47,48)49)36-32-39-30(33)38-31(40-32)35-17-8-6-16(7-9-17)27-37-19-11-5-14(2)25(24(19)53-27)55(50,51)52;;/h5-13,41H,4H2,1-3H3,(H2,34,44)(H,47,48,49)(H,50,51,52)(H2,35,36,38,39,40);;/q;2*+1/p-2/b42-23+;;.

What are the key properties of disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate?

disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate has a molecular weight of 871.25 g/mol, XLogP of -3.01, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(5E)-5-[[5-[[6-chloro-4-[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]hydrazinylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carboximidate is sourced from PubChem (CID 172936264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).