5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole

C28H22Br4N6S2 — CID 45378451

IUPAC5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC1(C)[C@@H](c2nn3c(Br)c(-c4ccc(Br)cc4)nc3s2)CC[C@@]1(C)c1nn2c(Br)c(-c3ccc(Br)cc3)nc2s1
InChIInChI=1S/C28H22Br4N6S2/c1-27(2)18(23-35-37-21(31)19(33-25(37)39-23)14-4-8-16(29)9-5-14)12-13-28(27,3)24-36-38-22(32)20(34-26(38)40-24)15-6-10-17(30)11-7-15/h4-11,18H,12-13H2,1-3H3/t18-,28+/m1/s1
InChIKeyQDBDMVJBUATFPU-WRHNGFHOSA-N
MW826.28 g/mol
LogP10.14
Rot. Bonds4

About 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole

5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 45378451) has the molecular formula C28H22Br4N6S2 and a molecular weight of 826.28 g/mol. Its IUPAC name is 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID45378451
Molecular FormulaC28H22Br4N6S2
Molecular Weight826.28 g/mol
Exact Mass821.81
IUPAC Name5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC1(C)[C@@H](c2nn3c(Br)c(-c4ccc(Br)cc4)nc3s2)CC[C@@]1(C)c1nn2c(Br)c(-c3ccc(Br)cc3)nc2s1
InChIInChI=1S/C28H22Br4N6S2/c1-27(2)18(23-35-37-21(31)19(33-25(37)39-23)14-4-8-16(29)9-5-14)12-13-28(27,3)24-36-38-22(32)20(34-26(38)40-24)15-6-10-17(30)11-7-15/h4-11,18H,12-13H2,1-3H3/t18-,28+/m1/s1
InChIKeyQDBDMVJBUATFPU-WRHNGFHOSA-N
XLogP10.14
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.28
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-6-(4-bromophenyl)-2-[(4-chlorophenyl)methyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 118710853
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CID 54768928
2-cyclopropyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197951
N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241686
4-(4-bromophenyl)-5-methyl-2-(thiolan-2-yl)-1,3-thiazole
CID 80638887
2-cyclohexyl-6-(4-nitrophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197993
(6S)-4-(4-bromophenyl)-3-hydroxy-1,6,11,11-tetramethyl-3-azatricyclo[6.2.1.02,7]undeca-2(7),4-diene-6-carboxylic acid
CID 139232049
6-(4-bromophenyl)-2-(2-methylpropyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198057
2-cyclopropyl-6-[4-(2-methylprop-2-enoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197982
5-bromo-6-naphthalen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-2-sulfonamide
CID 21110221
2-benzyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 118714321
5-amino-3-(4-bromophenyl)-1-(4-hydroxy-4-methylcyclohexyl)pyrazole-4-carboxamide
CID 129247929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 45378451) is 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole is CC1(C)[C@@H](c2nn3c(Br)c(-c4ccc(Br)cc4)nc3s2)CC[C@@]1(C)c1nn2c(Br)c(-c3ccc(Br)cc3)nc2s1.
What is the InChIKey of 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QDBDMVJBUATFPU-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H22Br4N6S2/c1-27(2)18(23-35-37-21(31)19(33-25(37)39-23)14-4-8-16(29)9-5-14)12-13-28(27,3)24-36-38-22(32)20(34-26(38)40-24)15-6-10-17(30)11-7-15/h4-11,18H,12-13H2,1-3H3/t18-,28+/m1/s1.
What are the key properties of 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 826.28 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1R,3S)-3-[5-bromo-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1,2,2-trimethylcyclopentyl]-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 45378451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).