1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid

C46H32Br2Cl2N14O6S3 — CID 158733138

IUPAC1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid
SMILESCC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccn5cc(-c6ccc(Br)cc6)nc45)s3)ccc21.O=C(NNC(=S)Nc1ccc2[nH]ncc2c1Cl)c1cccn2cc(-c3ccc(Br)cc3)nc12.O=S(=O)(O)O
InChIInChI=1S/C24H15BrClN7OS.C22H15BrClN7OS.H2O4S/c1-13(34)33-20-9-8-18(21(26)17(20)11-27-33)29-24-31-30-23(35-24)16-3-2-10-32-12-19(28-22(16)32)14-4-6-15(25)7-5-14;23-13-5-3-12(4-6-13)18-11-31-9-1-2-14(20(31)26-18)21(32)29-30-22(33)27-17-8-7-16-15(19(17)24)10-25-28-16;1-5(2,3)4/h2-12H,1H3,(H,29,31);1-11H,(H,25,28)(H,29,32)(H2,27,30,33);(H2,1,2,3,4)
InChIKeyATRCIZLLBPYKOL-UHFFFAOYSA-N
MW1203.77 g/mol
LogP10.96
Rot. Bonds7

About 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid

1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid (PubChem CID 158733138) has the molecular formula C46H32Br2Cl2N14O6S3 and a molecular weight of 1203.77 g/mol. Its IUPAC name is 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid.

Molecular Properties

Compound Name1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid
PubChem CID158733138
Molecular FormulaC46H32Br2Cl2N14O6S3
Molecular Weight1203.77 g/mol
Exact Mass1199.95
IUPAC Name1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid
SMILESCC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccn5cc(-c6ccc(Br)cc6)nc45)s3)ccc21.O=C(NNC(=S)Nc1ccc2[nH]ncc2c1Cl)c1cccn2cc(-c3ccc(Br)cc3)nc12.O=S(=O)(O)O
InChIInChI=1S/C24H15BrClN7OS.C22H15BrClN7OS.H2O4S/c1-13(34)33-20-9-8-18(21(26)17(20)11-27-33)29-24-31-30-23(35-24)16-3-2-10-32-12-19(28-22(16)32)14-4-6-15(25)7-5-14;23-13-5-3-12(4-6-13)18-11-31-9-1-2-14(20(31)26-18)21(32)29-30-22(33)27-17-8-7-16-15(19(17)24)10-25-28-16;1-5(2,3)4/h2-12H,1H3,(H,29,31);1-11H,(H,25,28)(H,29,32)(H2,27,30,33);(H2,1,2,3,4)
InChIKeyATRCIZLLBPYKOL-UHFFFAOYSA-N
XLogP10.96
TPSA263.74 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.77
LogP ≤ 510.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid?
The IUPAC name of 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid (CID 158733138) is 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid.
What is the SMILES notation for 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid?
The canonical SMILES for 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid is CC(=O)n1ncc2c(Cl)c(Nc3nnc(-c4cccn5cc(-c6ccc(Br)cc6)nc45)s3)ccc21.O=C(NNC(=S)Nc1ccc2[nH]ncc2c1Cl)c1cccn2cc(-c3ccc(Br)cc3)nc12.O=S(=O)(O)O.
What is the InChIKey of 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid?
The InChIKey is ATRCIZLLBPYKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrClN7OS.C22H15BrClN7OS.H2O4S/c1-13(34)33-20-9-8-18(21(26)17(20)11-27-33)29-24-31-30-23(35-24)16-3-2-10-32-12-19(28-22(16)32)14-4-6-15(25)7-5-14;23-13-5-3-12(4-6-13)18-11-31-9-1-2-14(20(31)26-18)21(32)29-30-22(33)27-17-8-7-16-15(19(17)24)10-25-28-16;1-5(2,3)4/h2-12H,1H3,(H,29,31);1-11H,(H,25,28)(H,29,32)(H2,27,30,33);(H2,1,2,3,4).
What are the key properties of 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid?
1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid has a molecular weight of 1203.77 g/mol, XLogP of 10.96, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid is sourced from PubChem (CID 158733138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).