5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione

C33H34N6O6S2 — CID 91162383

IUPAC5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc2c(c1)CCC(C(=O)c1nc3c(s1)C(=O)C/C(=N\CCCN(C)CCC/N=C1\CC(=O)c4sc(C)nc4C1=O)C3=O)N2
InChIInChI=1S/C33H34N6O6S2/c1-17-36-26-28(42)22(15-24(40)31(26)46-17)34-10-4-12-39(2)13-5-11-35-23-16-25(41)32-27(29(23)43)38-33(47-32)30(44)21-8-6-18-14-19(45-3)7-9-20(18)37-21/h7,9,14,21,37H,4-6,8,10-13,15-16H2,1-3H3/b34-22+,35-23+
InChIKeyQYOGSLKJBKMJKI-RSVUCGLWSA-N
MW674.81 g/mol
LogP4.36
Rot. Bonds11

About 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione

5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione (PubChem CID 91162383) has the molecular formula C33H34N6O6S2 and a molecular weight of 674.81 g/mol. Its IUPAC name is 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione
PubChem CID91162383
Molecular FormulaC33H34N6O6S2
Molecular Weight674.81 g/mol
Exact Mass674.20
IUPAC Name5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc2c(c1)CCC(C(=O)c1nc3c(s1)C(=O)C/C(=N\CCCN(C)CCC/N=C1\CC(=O)c4sc(C)nc4C1=O)C3=O)N2
InChIInChI=1S/C33H34N6O6S2/c1-17-36-26-28(42)22(15-24(40)31(26)46-17)34-10-4-12-39(2)13-5-11-35-23-16-25(41)32-27(29(23)43)38-33(47-32)30(44)21-8-6-18-14-19(45-3)7-9-20(18)37-21/h7,9,14,21,37H,4-6,8,10-13,15-16H2,1-3H3/b34-22+,35-23+
InChIKeyQYOGSLKJBKMJKI-RSVUCGLWSA-N
XLogP4.36
TPSA160.35 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione (CID 91162383) is 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione is COc1ccc2c(c1)CCC(C(=O)c1nc3c(s1)C(=O)C/C(=N\CCCN(C)CCC/N=C1\CC(=O)c4sc(C)nc4C1=O)C3=O)N2.
What is the InChIKey of 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione?
The InChIKey is QYOGSLKJBKMJKI-RSVUCGLWSA-N. The full InChI is InChI=1S/C33H34N6O6S2/c1-17-36-26-28(42)22(15-24(40)31(26)46-17)34-10-4-12-39(2)13-5-11-35-23-16-25(41)32-27(29(23)43)38-33(47-32)30(44)21-8-6-18-14-19(45-3)7-9-20(18)37-21/h7,9,14,21,37H,4-6,8,10-13,15-16H2,1-3H3/b34-22+,35-23+.
What are the key properties of 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione?
5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione has a molecular weight of 674.81 g/mol, XLogP of 4.36, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91162383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).