5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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

C49H50N4O3S — CID 23385480

IUPAC5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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(CCC)CCC)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1
InChIInChI=1S/C49H50N4O3S/c1-8-24-52(25-9-2)36-18-14-32(15-19-36)16-20-37-29-34(43(50-7)46-51-40-12-10-11-13-41(40)57-46)30-38(55-37)21-17-33-28-35-31-39-44-42(45(35)56-47(33)54)49(5,6)23-27-53(44)26-22-48(39,3)4/h10-21,28-31H,8-9,22-27H2,1-6H3/b20-16+,21-17+,43-34-
InChIKeyKUEMWAWZJWYJBY-BKTFFSGNSA-N
MW775.03 g/mol
LogP12.05
Rot. Bonds10

About 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 23385480) has the molecular formula C49H50N4O3S and a molecular weight of 775.03 g/mol. Its IUPAC name is 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 CID23385480
Molecular FormulaC49H50N4O3S
Molecular Weight775.03 g/mol
Exact Mass774.36
IUPAC Name5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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(CCC)CCC)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1
InChIInChI=1S/C49H50N4O3S/c1-8-24-52(25-9-2)36-18-14-32(15-19-36)16-20-37-29-34(43(50-7)46-51-40-12-10-11-13-41(40)57-46)30-38(55-37)21-17-33-28-35-31-39-44-42(45(35)56-47(33)54)49(5,6)23-27-53(44)26-22-48(39,3)4/h10-21,28-31H,8-9,22-27H2,1-6H3/b20-16+,21-17+,43-34-
InChIKeyKUEMWAWZJWYJBY-BKTFFSGNSA-N
XLogP12.05
TPSA63.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.03
LogP ≤ 512.05
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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 23385480) is 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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(CCC)CCC)cc2)OC(/C=C/c2cc3cc4c5c(c3oc2=O)C(C)(C)CCN5CCC4(C)C)=C1)c1nc2ccccc2s1.
What is the InChIKey of 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 KUEMWAWZJWYJBY-BKTFFSGNSA-N. The full InChI is InChI=1S/C49H50N4O3S/c1-8-24-52(25-9-2)36-18-14-32(15-19-36)16-20-37-29-34(43(50-7)46-51-40-12-10-11-13-41(40)57-46)30-38(55-37)21-17-33-28-35-31-39-44-42(45(35)56-47(33)54)49(5,6)23-27-53(44)26-22-48(39,3)4/h10-21,28-31H,8-9,22-27H2,1-6H3/b20-16+,21-17+,43-34-.
What are the key properties of 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 775.03 g/mol, XLogP of 12.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[(4Z)-4-[1,3-benzothiazol-2-yl(isocyano)methylidene]-6-[(E)-2-[4-(dipropylamino)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 23385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).