5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid

C54H53N15O13S6 — CID 90206574

IUPAC5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc(-c4ccc(OC)c(S(=O)(=O)O)c4)c3C#N)nc(SCc3cccc(S(=O)(=O)O)c3)n2)c(/N=N\c2snc(-c3ccc(OC)c(S(=O)(=O)O)c3)c2C#N)cc1OC
InChIInChI=1S/C54H53N15O13S6/c1-9-68(10-2)40-23-36(38(25-44(40)81-7)62-64-50-34(27-55)48(66-84-50)31-16-18-42(79-5)46(21-31)87(73,74)75)57-52-59-53(61-54(60-52)83-29-30-14-13-15-33(20-30)86(70,71)72)58-37-24-41(69(11-3)12-4)45(82-8)26-39(37)63-65-51-35(28-56)49(67-85-51)32-17-19-43(80-6)47(22-32)88(76,77)78/h13-26H,9-12,29H2,1-8H3,(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,57,58,59,60,61)/b64-62-,65-63+
InChIKeyRUPOWLCGVPLULZ-WWZBLXDYSA-N
MW1312.51 g/mol
LogP11.94
Rot. Bonds26

About 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid

5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid (PubChem CID 90206574) has the molecular formula C54H53N15O13S6 and a molecular weight of 1312.51 g/mol. Its IUPAC name is 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid
PubChem CID90206574
Molecular FormulaC54H53N15O13S6
Molecular Weight1312.51 g/mol
Exact Mass1311.23
IUPAC Name5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc(-c4ccc(OC)c(S(=O)(=O)O)c4)c3C#N)nc(SCc3cccc(S(=O)(=O)O)c3)n2)c(/N=N\c2snc(-c3ccc(OC)c(S(=O)(=O)O)c3)c2C#N)cc1OC
InChIInChI=1S/C54H53N15O13S6/c1-9-68(10-2)40-23-36(38(25-44(40)81-7)62-64-50-34(27-55)48(66-84-50)31-16-18-42(79-5)46(21-31)87(73,74)75)57-52-59-53(61-54(60-52)83-29-30-14-13-15-33(20-30)86(70,71)72)58-37-24-41(69(11-3)12-4)45(82-8)26-39(37)63-65-51-35(28-56)49(67-85-51)32-17-19-43(80-6)47(22-32)88(76,77)78/h13-26H,9-12,29H2,1-8H3,(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,57,58,59,60,61)/b64-62-,65-63+
InChIKeyRUPOWLCGVPLULZ-WWZBLXDYSA-N
XLogP11.94
TPSA392.04 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.51
LogP ≤ 511.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid?
The IUPAC name of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid (CID 90206574) is 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid.
What is the SMILES notation for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid?
The canonical SMILES for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc(-c4ccc(OC)c(S(=O)(=O)O)c4)c3C#N)nc(SCc3cccc(S(=O)(=O)O)c3)n2)c(/N=N\c2snc(-c3ccc(OC)c(S(=O)(=O)O)c3)c2C#N)cc1OC.
What is the InChIKey of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid?
The InChIKey is RUPOWLCGVPLULZ-WWZBLXDYSA-N. The full InChI is InChI=1S/C54H53N15O13S6/c1-9-68(10-2)40-23-36(38(25-44(40)81-7)62-64-50-34(27-55)48(66-84-50)31-16-18-42(79-5)46(21-31)87(73,74)75)57-52-59-53(61-54(60-52)83-29-30-14-13-15-33(20-30)86(70,71)72)58-37-24-41(69(11-3)12-4)45(82-8)26-39(37)63-65-51-35(28-56)49(67-85-51)32-17-19-43(80-6)47(22-32)88(76,77)78/h13-26H,9-12,29H2,1-8H3,(H,70,71,72)(H,73,74,75)(H,76,77,78)(H2,57,58,59,60,61)/b64-62-,65-63+.
What are the key properties of 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid?
5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid has a molecular weight of 1312.51 g/mol, XLogP of 11.94, 26 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-cyano-5-[[2-[[4-[2-[[4-cyano-3-(4-methoxy-3-sulfophenyl)-1,2-thiazol-5-yl]diazenyl]-5-(diethylamino)-4-methoxyanilino]-6-[(3-sulfophenyl)methylsulfanyl]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-1,2-thiazol-3-yl]-2-methoxybenzenesulfonic acid is sourced from PubChem (CID 90206574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).