5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C45H42N4O3S — CID 23385466

IUPAC5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1
InChIInChI=1S/C45H42N4O3S/c1-44(2)20-22-49-23-21-45(3,4)38-40(49)35(44)27-31-24-29(43(50)52-41(31)38)15-19-34-26-30(39(46-5)42-47-36-10-8-9-11-37(36)53-42)25-33(51-34)18-14-28-12-16-32(17-13-28)48(6)7/h8-19,24-27H,20-23H2,1-4,6-7H3/b18-14+,19-15+,39-30+
InChIKeyRZUIAXLMIHATFV-NVGHFQNDSA-N
MW718.92 g/mol
LogP10.49
Rot. Bonds6

About 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 23385466) has the molecular formula C45H42N4O3S and a molecular weight of 718.92 g/mol. Its IUPAC name is 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID23385466
Molecular FormulaC45H42N4O3S
Molecular Weight718.92 g/mol
Exact Mass718.30
IUPAC Name5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILES[C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1
InChIInChI=1S/C45H42N4O3S/c1-44(2)20-22-49-23-21-45(3,4)38-40(49)35(44)27-31-24-29(43(50)52-41(31)38)15-19-34-26-30(39(46-5)42-47-36-10-8-9-11-37(36)53-42)25-33(51-34)18-14-28-12-16-32(17-13-28)48(6)7/h8-19,24-27H,20-23H2,1-4,6-7H3/b18-14+,19-15+,39-30+
InChIKeyRZUIAXLMIHATFV-NVGHFQNDSA-N
XLogP10.49
TPSA63.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 23385466) is 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is [C-]#[N+]/C(=C1\C=C(/C=C/c2ccc(N(C)C)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1.
What is the InChIKey of 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is RZUIAXLMIHATFV-NVGHFQNDSA-N. The full InChI is InChI=1S/C45H42N4O3S/c1-44(2)20-22-49-23-21-45(3,4)38-40(49)35(44)27-31-24-29(43(50)52-41(31)38)15-19-34-26-30(39(46-5)42-47-36-10-8-9-11-37(36)53-42)25-33(51-34)18-14-28-12-16-32(17-13-28)48(6)7/h8-19,24-27H,20-23H2,1-4,6-7H3/b18-14+,19-15+,39-30+.
What are the key properties of 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 718.92 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4E)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 23385466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).