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

C46H42N4O4S2 — CID 126565442

IUPAC(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)CCN6CCC(C)(C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H42N4O4S2/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/h8-15,20-24H,6-7,16-19,25H2,1-5H3/t46-/m1/s1
InChIKeyCWYRXHLGURRXJK-YACUFSJGSA-N
MW779.00 g/mol
LogP10.69
Rot. Bonds7

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

(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 126565442) has the molecular formula C46H42N4O4S2 and a molecular weight of 779.00 g/mol. Its IUPAC name is (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID126565442
Molecular FormulaC46H42N4O4S2
Molecular Weight779.00 g/mol
Exact Mass778.26
IUPAC Name(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)CCN6CCC(C)(C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1
InChIInChI=1S/C46H42N4O4S2/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/h8-15,20-24H,6-7,16-19,25H2,1-5H3/t46-/m1/s1
InChIKeyCWYRXHLGURRXJK-YACUFSJGSA-N
XLogP10.69
TPSA92.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 126565442) is (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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)CCN6CCC(C)(C)c7c6c5cc5cc(-c6nc8ccccc8s6)c(=O)oc75)ccc4s3)c(=O)oc2c1.
What is the InChIKey of (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is CWYRXHLGURRXJK-YACUFSJGSA-N. The full InChI is InChI=1S/C46H42N4O4S2/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/h8-15,20-24H,6-7,16-19,25H2,1-5H3/t46-/m1/s1.
What are the key properties of (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
(10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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 779.00 g/mol, XLogP of 10.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-(1,3-benzothiazol-2-yl)-10-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-5-yl]methyl]-10,16,16-trimethyl-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 126565442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).