3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one

C69H78N10O13S2 — CID 121366791

IUPAC3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
SMILESCCOCCOCCOc1cc(C)cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1OCCOCCOCCn1cc(CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C(C)C)nn1
InChIInChI=1S/C69H78N10O13S2/c1-7-82-24-25-85-30-33-88-61-36-48(6)37-62(89-34-31-86-28-26-83-22-20-76-42-51(72-74-76)44-78(46(2)3)53-18-16-49-38-55(68(80)91-59(49)40-53)66-70-57-12-8-10-14-63(57)93-66)65(61)90-35-32-87-29-27-84-23-21-77-43-52(73-75-77)45-79(47(4)5)54-19-17-50-39-56(69(81)92-60(50)41-54)67-71-58-13-9-11-15-64(58)94-67/h8-19,36-43,46-47H,7,20-35,44-45H2,1-6H3
InChIKeyHWVUXRSMVJUNKC-UHFFFAOYSA-N
MW1319.57 g/mol
LogP11.43
Rot. Bonds38

About 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one (PubChem CID 121366791) has the molecular formula C69H78N10O13S2 and a molecular weight of 1319.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
PubChem CID121366791
Molecular FormulaC69H78N10O13S2
Molecular Weight1319.57 g/mol
Exact Mass1318.52
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one
SMILESCCOCCOCCOc1cc(C)cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1OCCOCCOCCn1cc(CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C(C)C)nn1
InChIInChI=1S/C69H78N10O13S2/c1-7-82-24-25-85-30-33-88-61-36-48(6)37-62(89-34-31-86-28-26-83-22-20-76-42-51(72-74-76)44-78(46(2)3)53-18-16-49-38-55(68(80)91-59(49)40-53)66-70-57-12-8-10-14-63(57)93-66)65(61)90-35-32-87-29-27-84-23-21-77-43-52(73-75-77)45-79(47(4)5)54-19-17-50-39-56(69(81)92-60(50)41-54)67-71-58-13-9-11-15-64(58)94-67/h8-19,36-43,46-47H,7,20-35,44-45H2,1-6H3
InChIKeyHWVUXRSMVJUNKC-UHFFFAOYSA-N
XLogP11.43
TPSA237.17 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001319.57
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one (CID 121366791) is 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one is CCOCCOCCOc1cc(C)cc(OCCOCCOCCn2cc(CN(c3ccc4cc(-c5nc6ccccc6s5)c(=O)oc4c3)C(C)C)nn2)c1OCCOCCOCCn1cc(CN(c2ccc3cc(-c4nc5ccccc5s4)c(=O)oc3c2)C(C)C)nn1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
The InChIKey is HWVUXRSMVJUNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H78N10O13S2/c1-7-82-24-25-85-30-33-88-61-36-48(6)37-62(89-34-31-86-28-26-83-22-20-76-42-51(72-74-76)44-78(46(2)3)53-18-16-49-38-55(68(80)91-59(49)40-53)66-70-57-12-8-10-14-63(57)93-66)65(61)90-35-32-87-29-27-84-23-21-77-43-52(73-75-77)45-79(47(4)5)54-19-17-50-39-56(69(81)92-60(50)41-54)67-71-58-13-9-11-15-64(58)94-67/h8-19,36-43,46-47H,7,20-35,44-45H2,1-6H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one has a molecular weight of 1319.57 g/mol, XLogP of 11.43, 38 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[[1-[2-[2-[2-[2-[2-[2-[2-[4-[[[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl]-propan-2-ylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-3-[2-(2-ethoxyethoxy)ethoxy]-5-methylphenoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl-propan-2-ylamino]chromen-2-one is sourced from PubChem (CID 121366791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).