4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

C63H74N18O14S4 — CID 123655098

About 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 123655098) has the molecular formula C63H74N18O14S4 and a molecular weight of 1435.66 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• PubChem CID: 123655098
• Molecular Formula: C63H74N18O14S4
• Molecular Weight: 1435.66 g/mol
• Exact Mass: 1434.45
• IUPAC Name: 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
• SMILES: CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCOCC4)c(C=C(C(C)=O)C(=O)Nc4ccc(S(=O)(=O)O)cc4)s3)nc(N(CCO)CCO)n2)c1
• InChI: InChI=1S/C63H74N18O14S4/c1-7-77(8-2)43-15-21-49(73-75-62-68-55(79-25-31-94-32-26-79)53(96-62)37-47(39(5)84)57(86)64-41-11-17-45(18-12-41)98(88,89)90)51(35-43)66-59-70-60(72-61(71-59)81(23-29-82)24-30-83)67-52-36-44(78(9-3)10-4)16-22-50(52)74-76-63-69-56(80-27-33-95-34-28-80)54(97-63)38-48(40(6)85)58(87)65-42-13-19-46(20-14-42)99(91,92)93/h11-22,35-38,82-83H,7-10,23-34H2,1-6H3,(H,64,86)(H,65,87)(H,88,89,90)(H,91,92,93)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-
• InChIKey: DSVZAYRKPQPRFX-YKLIDUBKSA-N
• XLogP: 8.97
• TPSA: 414.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 31
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1435.66
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 123655098) is 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1ccc(/N=N\c2nc(N3CCOCC3)c(C=C(C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)c(Nc2nc(Nc3cc(N(CC)CC)ccc3/N=N\c3nc(N4CCOCC4)c(C=C(C(C)=O)C(=O)Nc4ccc(S(=O)(=O)O)cc4)s3)nc(N(CCO)CCO)n2)c1.

What is the InChIKey of 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

The InChIKey is DSVZAYRKPQPRFX-YKLIDUBKSA-N. The full InChI is InChI=1S/C63H74N18O14S4/c1-7-77(8-2)43-15-21-49(73-75-62-68-55(79-25-31-94-32-26-79)53(96-62)37-47(39(5)84)57(86)64-41-11-17-45(18-12-41)98(88,89)90)51(35-43)66-59-70-60(72-61(71-59)81(23-29-82)24-30-83)67-52-36-44(78(9-3)10-4)16-22-50(52)74-76-63-69-56(80-27-33-95-34-28-80)54(97-63)38-48(40(6)85)58(87)65-42-13-19-46(20-14-42)99(91,92)93/h11-22,35-38,82-83H,7-10,23-34H2,1-6H3,(H,64,86)(H,65,87)(H,88,89,90)(H,91,92,93)(H2,66,67,70,71,72)/b47-37?,48-38?,75-73-,76-74-.

What are the key properties of 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?

4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1435.66 g/mol, XLogP of 8.97, 31 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[[4-morpholin-4-yl-5-[3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)phenyl]diazenyl]-4-morpholin-4-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 123655098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).