2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol

C26H23N3O3S2 — CID 166118760

IUPAC2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol
SMILESCOc1ccc2c(ccc3sc(NSc4ccc(NCc5cccc(OC)c5O)cc4)nc32)c1
InChIInChI=1S/C26H23N3O3S2/c1-31-19-9-12-21-16(14-19)6-13-23-24(21)28-26(33-23)29-34-20-10-7-18(8-11-20)27-15-17-4-3-5-22(32-2)25(17)30/h3-14,27,30H,15H2,1-2H3,(H,28,29)
InChIKeyMANXJAPUDXLWJY-UHFFFAOYSA-N
MW489.62 g/mol
LogP6.90
Rot. Bonds8

About 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol

2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol (PubChem CID 166118760) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol
PubChem CID166118760
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol
SMILESCOc1ccc2c(ccc3sc(NSc4ccc(NCc5cccc(OC)c5O)cc4)nc32)c1
InChIInChI=1S/C26H23N3O3S2/c1-31-19-9-12-21-16(14-19)6-13-23-24(21)28-26(33-23)29-34-20-10-7-18(8-11-20)27-15-17-4-3-5-22(32-2)25(17)30/h3-14,27,30H,15H2,1-2H3,(H,28,29)
InChIKeyMANXJAPUDXLWJY-UHFFFAOYSA-N
XLogP6.90
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol?
The IUPAC name of 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol (CID 166118760) is 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol?
The canonical SMILES for 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol is COc1ccc2c(ccc3sc(NSc4ccc(NCc5cccc(OC)c5O)cc4)nc32)c1.
What is the InChIKey of 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol?
The InChIKey is MANXJAPUDXLWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-31-19-9-12-21-16(14-19)6-13-23-24(21)28-26(33-23)29-34-20-10-7-18(8-11-20)27-15-17-4-3-5-22(32-2)25(17)30/h3-14,27,30H,15H2,1-2H3,(H,28,29).
What are the key properties of 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol?
2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol has a molecular weight of 489.62 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[[4-[(7-methoxybenzo[e][1,3]benzothiazol-2-yl)amino]sulfanylanilino]methyl]phenol is sourced from PubChem (CID 166118760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).