3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one

C46H44N4O4S2 — CID 129231827

IUPAC3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(CC5(C)CCN6CCC(C)(C)c7c8c(cc5c76)C=C(c5nc6ccccc6s5)C(O)O8)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H44N4O4S2/c1-6-49(7-2)29-14-13-27-21-30(43(51)53-35(27)24-29)42-48-34-20-26(12-15-37(34)56-42)25-46(5)17-19-50-18-16-45(3,4)38-39(50)32(46)23-28-22-31(44(52)54-40(28)38)41-47-33-10-8-9-11-36(33)55-41/h8-15,20-24,44,52H,6-7,16-19,25H2,1-5H3
InChIKeyCYPQNSBGWCERLW-UHFFFAOYSA-N
MW781.02 g/mol
LogP10.17
Rot. Bonds7

About 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one

3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one (PubChem CID 129231827) has the molecular formula C46H44N4O4S2 and a molecular weight of 781.02 g/mol. Its IUPAC name is 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one
PubChem CID129231827
Molecular FormulaC46H44N4O4S2
Molecular Weight781.02 g/mol
Exact Mass780.28
IUPAC Name3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(CC5(C)CCN6CCC(C)(C)c7c8c(cc5c76)C=C(c5nc6ccccc6s5)C(O)O8)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H44N4O4S2/c1-6-49(7-2)29-14-13-27-21-30(43(51)53-35(27)24-29)42-48-34-20-26(12-15-37(34)56-42)25-46(5)17-19-50-18-16-45(3,4)38-39(50)32(46)23-28-22-31(44(52)54-40(28)38)41-47-33-10-8-9-11-36(33)55-41/h8-15,20-24,44,52H,6-7,16-19,25H2,1-5H3
InChIKeyCYPQNSBGWCERLW-UHFFFAOYSA-N
XLogP10.17
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one (CID 129231827) is 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(-c3nc4cc(CC5(C)CCN6CCC(C)(C)c7c8c(cc5c76)C=C(c5nc6ccccc6s5)C(O)O8)ccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one?
The InChIKey is CYPQNSBGWCERLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N4O4S2/c1-6-49(7-2)29-14-13-27-21-30(43(51)53-35(27)24-29)42-48-34-20-26(12-15-37(34)56-42)25-46(5)17-19-50-18-16-45(3,4)38-39(50)32(46)23-28-22-31(44(52)54-40(28)38)41-47-33-10-8-9-11-36(33)55-41/h8-15,20-24,44,52H,6-7,16-19,25H2,1-5H3.
What are the key properties of 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one?
3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one has a molecular weight of 781.02 g/mol, XLogP of 10.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(1,3-benzothiazol-2-yl)-4-hydroxy-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-10-yl]methyl]-1,3-benzothiazol-2-yl]-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 129231827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).