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

C45H40N4O4S2 — CID 126615905

IUPAC(10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C[C@@]5(C)CCN6CC[C@H](C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C45H40N4O4S2/c1-5-48(6-2)29-13-12-27-20-30(43(50)52-35(27)23-29)42-47-34-19-26(11-14-37(34)55-42)24-45(4)16-18-49-17-15-25(3)38-39(49)32(45)22-28-21-31(44(51)53-40(28)38)41-46-33-9-7-8-10-36(33)54-41/h7-14,19-23,25H,5-6,15-18,24H2,1-4H3/t25-,45+/m0/s1
InChIKeyXOXUWXNJAPWAHP-JUTONICKSA-N
MW764.97 g/mol
LogP10.52
Rot. Bonds7

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

(10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 126615905) has the molecular formula C45H40N4O4S2 and a molecular weight of 764.97 g/mol. Its IUPAC name is (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name(10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID126615905
Molecular FormulaC45H40N4O4S2
Molecular Weight764.97 g/mol
Exact Mass764.25
IUPAC Name(10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCCN(CC)c1ccc2cc(-c3nc4cc(C[C@@]5(C)CCN6CC[C@H](C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C45H40N4O4S2/c1-5-48(6-2)29-13-12-27-20-30(43(50)52-35(27)23-29)42-47-34-19-26(11-14-37(34)55-42)24-45(4)16-18-49-17-15-25(3)38-39(49)32(45)22-28-21-31(44(51)53-40(28)38)41-46-33-9-7-8-10-36(33)54-41/h7-14,19-23,25H,5-6,15-18,24H2,1-4H3/t25-,45+/m0/s1
InChIKeyXOXUWXNJAPWAHP-JUTONICKSA-N
XLogP10.52
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 126615905) is (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-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 (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CCN(CC)c1ccc2cc(-c3nc4cc(C[C@@]5(C)CCN6CC[C@H](C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1.
What is the InChIKey of (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is XOXUWXNJAPWAHP-JUTONICKSA-N. The full InChI is InChI=1S/C45H40N4O4S2/c1-5-48(6-2)29-13-12-27-20-30(43(50)52-35(27)23-29)42-47-34-19-26(11-14-37(34)55-42)24-45(4)16-18-49-17-15-25(3)38-39(49)32(45)22-28-21-31(44(51)53-40(28)38)41-46-33-9-7-8-10-36(33)54-41/h7-14,19-23,25H,5-6,15-18,24H2,1-4H3/t25-,45+/m0/s1.
What are the key properties of (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
(10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-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 764.97 g/mol, XLogP of 10.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,16S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16-dimethyl-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 126615905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).