5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane

C58H82BrN13O9P2S3 — CID 160696792

IUPAC5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane
SMILESCC.CC(COP=O)CC(C)(C)C.CCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC.COCCNc1nc(NCCOC)c(/N=N/c2nc3cc(Br)ccc3s2)c(C)c1C#N.O=POc1ccccc1
InChIInChI=1S/C22H32N6O3S2.C20H22BrN7O2S.C8H17O2P.C6H5O2P.C2H6/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3;1-12-14(11-22)18(23-6-8-29-2)26-19(24-7-9-30-3)17(12)27-28-20-25-15-10-13(21)4-5-16(15)31-20;1-7(6-10-11-9)5-8(2,3)4;7-9-8-6-4-2-1-3-5-6;1-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29);4-5,10H,6-9H2,1-3H3,(H2,23,24,26);7H,5-6H2,1-4H3;1-5H;1-2H3/b25-24+;28-27+;;;
InChIKeyRQCGZNKGCNMGFL-NWZPAVLHSA-N
MW1343.43 g/mol
LogP17.72
Rot. Bonds29

About 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane

5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane (PubChem CID 160696792) has the molecular formula C58H82BrN13O9P2S3 and a molecular weight of 1343.43 g/mol. Its IUPAC name is 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane.

Molecular Properties

Compound Name5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane
PubChem CID160696792
Molecular FormulaC58H82BrN13O9P2S3
Molecular Weight1343.43 g/mol
Exact Mass1341.42
IUPAC Name5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane
SMILESCC.CC(COP=O)CC(C)(C)C.CCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC.COCCNc1nc(NCCOC)c(/N=N/c2nc3cc(Br)ccc3s2)c(C)c1C#N.O=POc1ccccc1
InChIInChI=1S/C22H32N6O3S2.C20H22BrN7O2S.C8H17O2P.C6H5O2P.C2H6/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3;1-12-14(11-22)18(23-6-8-29-2)26-19(24-7-9-30-3)17(12)27-28-20-25-15-10-13(21)4-5-16(15)31-20;1-7(6-10-11-9)5-8(2,3)4;7-9-8-6-4-2-1-3-5-6;1-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29);4-5,10H,6-9H2,1-3H3,(H2,23,24,26);7H,5-6H2,1-4H3;1-5H;1-2H3/b25-24+;28-27+;;;
InChIKeyRQCGZNKGCNMGFL-NWZPAVLHSA-N
XLogP17.72
TPSA278.55 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.43
LogP ≤ 517.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane?
The IUPAC name of 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane (CID 160696792) is 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane.
What is the SMILES notation for 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane?
The canonical SMILES for 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane is CC.CC(COP=O)CC(C)(C)C.CCCCN(c1ccc(/N=N/c2nnc(SCC(=O)OCC)s2)c(NC(C)=O)c1)C(C)CC.COCCNc1nc(NCCOC)c(/N=N/c2nc3cc(Br)ccc3s2)c(C)c1C#N.O=POc1ccccc1.
What is the InChIKey of 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane?
The InChIKey is RQCGZNKGCNMGFL-NWZPAVLHSA-N. The full InChI is InChI=1S/C22H32N6O3S2.C20H22BrN7O2S.C8H17O2P.C6H5O2P.C2H6/c1-6-9-12-28(15(4)7-2)17-10-11-18(19(13-17)23-16(5)29)24-25-21-26-27-22(33-21)32-14-20(30)31-8-3;1-12-14(11-22)18(23-6-8-29-2)26-19(24-7-9-30-3)17(12)27-28-20-25-15-10-13(21)4-5-16(15)31-20;1-7(6-10-11-9)5-8(2,3)4;7-9-8-6-4-2-1-3-5-6;1-2/h10-11,13,15H,6-9,12,14H2,1-5H3,(H,23,29);4-5,10H,6-9H2,1-3H3,(H2,23,24,26);7H,5-6H2,1-4H3;1-5H;1-2H3/b25-24+;28-27+;;;.
What are the key properties of 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane?
5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane has a molecular weight of 1343.43 g/mol, XLogP of 17.72, 29 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1,3-benzothiazol-2-yl)diazenyl]-2,6-bis(2-methoxyethylamino)-4-methylpyridine-3-carbonitrile;ethane;ethyl 2-[[5-[[2-acetamido-4-[butan-2-yl(butyl)amino]phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;phosphorosooxybenzene;2,4,4-trimethyl-1-phosphorosooxypentane is sourced from PubChem (CID 160696792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).