3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide

C37H35N5O5S — CID 126694581

IUPAC3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide
SMILESCOC1(c2cc(C(=O)NCCCOc3ccc4nc(C#N)sc4c3)ccc2C=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C37H35N5O5S/c1-41(2)25-9-12-28-32(18-25)47-33-19-26(42(3)4)10-13-29(33)37(28,45-5)30-17-23(7-8-24(30)22-43)36(44)39-15-6-16-46-27-11-14-31-34(20-27)48-35(21-38)40-31/h7-14,17-20,22H,6,15-16H2,1-5H3,(H,39,44)
InChIKeyXXPCXEKSPPYTEK-UHFFFAOYSA-N
MW661.78 g/mol
LogP6.36
Rot. Bonds11

About 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide

3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide (PubChem CID 126694581) has the molecular formula C37H35N5O5S and a molecular weight of 661.78 g/mol. Its IUPAC name is 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide.

Molecular Properties

Compound Name3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide
PubChem CID126694581
Molecular FormulaC37H35N5O5S
Molecular Weight661.78 g/mol
Exact Mass661.24
IUPAC Name3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide
SMILESCOC1(c2cc(C(=O)NCCCOc3ccc4nc(C#N)sc4c3)ccc2C=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C37H35N5O5S/c1-41(2)25-9-12-28-32(18-25)47-33-19-26(42(3)4)10-13-29(33)37(28,45-5)30-17-23(7-8-24(30)22-43)36(44)39-15-6-16-46-27-11-14-31-34(20-27)48-35(21-38)40-31/h7-14,17-20,22H,6,15-16H2,1-5H3,(H,39,44)
InChIKeyXXPCXEKSPPYTEK-UHFFFAOYSA-N
XLogP6.36
TPSA117.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
N-[2-(2-aminoethoxy)ethyl]-4-(3,6-dihydroxy-9-methoxyxanthen-9-yl)-3-formylbenzamide
CID 145400995
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]pentanamide
CID 44599052
N-[4-(4-chlorophenoxy)butyl]-4-(dimethylamino)benzamide
CID 24552497
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
[9-[2-carboxy-5-[[6-[(2-cyano-1,3-benzothiazol-6-yl)amino]-6-oxohexyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 66887247
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
3',6'-bis(dimethylamino)-N-[2-[2-[3-(8-methoxyoctylamino)-3-oxopropoxy]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 146240127
tert-butyl N-[2-[(2-chloro-1,3-benzothiazol-6-yl)oxy]ethyl]carbamate
CID 134180800
N-(3-aminopropyl)-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 156663986

Frequently Asked Questions

What is the IUPAC name of 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide?
The IUPAC name of 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide (CID 126694581) is 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide.
What is the SMILES notation for 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide?
The canonical SMILES for 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide is COC1(c2cc(C(=O)NCCCOc3ccc4nc(C#N)sc4c3)ccc2C=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide?
The InChIKey is XXPCXEKSPPYTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O5S/c1-41(2)25-9-12-28-32(18-25)47-33-19-26(42(3)4)10-13-29(33)37(28,45-5)30-17-23(7-8-24(30)22-43)36(44)39-15-6-16-46-27-11-14-31-34(20-27)48-35(21-38)40-31/h7-14,17-20,22H,6,15-16H2,1-5H3,(H,39,44).
What are the key properties of 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide?
3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide has a molecular weight of 661.78 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,6-bis(dimethylamino)-9-methoxyxanthen-9-yl]-N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]-4-formylbenzamide is sourced from PubChem (CID 126694581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).