2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

C82H89BBrN15O8S3 — CID 158607311

About 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one

2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (PubChem CID 158607311) has the molecular formula C82H89BBrN15O8S3 and a molecular weight of 1599.63 g/mol. Its IUPAC name is 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• PubChem CID: 158607311
• Molecular Formula: C82H89BBrN15O8S3
• Molecular Weight: 1599.63 g/mol
• Exact Mass: 1597.55
• IUPAC Name: 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one
• SMILES: Brc1nnc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nnc(-c5ccccc5)s4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3nnc(-c4ccccc4)s3)ccc2N1
• InChI: InChI=1S/C30H32N6O2S.C16H11N3OS.C14H18BNO3.C14H23N3O2.C8H5BrN2S/c1-5-36(6-2)15-14-31-28(38)26-18(3)25(32-19(26)4)17-23-22-16-21(12-13-24(22)33-27(23)37)30-35-34-29(39-30)20-10-8-7-9-11-20;20-14-9-12-8-11(6-7-13(12)17-14)16-19-18-15(21-16)10-4-2-1-3-5-10;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4;9-8-11-10-7(12-8)6-4-2-1-3-5-6/h7-13,16-17,32H,5-6,14-15H2,1-4H3,(H,31,38)(H,33,37);1-8H,9H2,(H,17,20);5-7H,8H2,1-4H3,(H,16,17);9,16H,5-8H2,1-4H3,(H,15,19);1-5H/b23-17-
• InChIKey: HWJWZUPYPDPNBG-VMLXRECPSA-N
• XLogP: 14.71
• TPSA: 296.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.63
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The IUPAC name of 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one (CID 158607311) is 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one.

What is the SMILES notation for 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The canonical SMILES for 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is Brc1nnc(-c2ccccc2)s1.CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C.CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4nnc(-c5ccccc5)s4)cc32)c1C.CCN(CC)CCNC(=O)c1c(C)[nH]c(C=O)c1C.O=C1Cc2cc(-c3nnc(-c4ccccc4)s3)ccc2N1.

What is the InChIKey of 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

The InChIKey is HWJWZUPYPDPNBG-VMLXRECPSA-N. The full InChI is InChI=1S/C30H32N6O2S.C16H11N3OS.C14H18BNO3.C14H23N3O2.C8H5BrN2S/c1-5-36(6-2)15-14-31-28(38)26-18(3)25(32-19(26)4)17-23-22-16-21(12-13-24(22)33-27(23)37)30-35-34-29(39-30)20-10-8-7-9-11-20;20-14-9-12-8-11(6-7-13(12)17-14)16-19-18-15(21-16)10-4-2-1-3-5-10;1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11;1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4;9-8-11-10-7(12-8)6-4-2-1-3-5-6/h7-13,16-17,32H,5-6,14-15H2,1-4H3,(H,31,38)(H,33,37);1-8H,9H2,(H,17,20);5-7H,8H2,1-4H3,(H,16,17);9,16H,5-8H2,1-4H3,(H,15,19);1-5H/b23-17-;;;;.

What are the key properties of 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one?

2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one has a molecular weight of 1599.63 g/mol, XLogP of 14.71, 20 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-phenyl-1,3,4-thiadiazole;N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide;N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide;5-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,3-dihydroindol-2-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroindol-2-one is sourced from PubChem (CID 158607311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).