1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H24BrN3O3S — CID 78254963

IUPAC1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(Br)cc2)s1
InChIInChI=1S/C23H24BrN3O3S/c1-12(2)11-17-25-26-23(31-17)27-19(13-7-9-14(24)10-8-13)18-20(28)15-5-3-4-6-16(15)30-21(18)22(27)29/h7-10,12,15-16,19H,3-6,11H2,1-2H3
InChIKeyLYSXLGNJLGZNOC-UHFFFAOYSA-N
MW502.43 g/mol
LogP5.00
Rot. Bonds4

About 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78254963) has the molecular formula C23H24BrN3O3S and a molecular weight of 502.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78254963
Molecular FormulaC23H24BrN3O3S
Molecular Weight502.43 g/mol
Exact Mass501.07
IUPAC Name1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(Br)cc2)s1
InChIInChI=1S/C23H24BrN3O3S/c1-12(2)11-17-25-26-23(31-17)27-19(13-7-9-14(24)10-8-13)18-20(28)15-5-3-4-6-16(15)30-21(18)22(27)29/h7-10,12,15-16,19H,3-6,11H2,1-2H3
InChIKeyLYSXLGNJLGZNOC-UHFFFAOYSA-N
XLogP5.00
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(3-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254676
7-chloro-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255347
1-(4-tert-butylphenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254370
1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78228115
2-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74744620
1-(4-hydroxyphenyl)-7-methyl-2-(5-propyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254101
2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252192
1-(3-methoxy-4-phenylmethoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78263608
methyl 2-[1-(4-ethylphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74748063
7-chloro-1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254633
1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249503
methyl 2-[1-(4-hydroxyphenyl)-3,9-dioxo-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 74685120

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78254963) is 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)Cc1nnc(N2C(=O)C3=C(C(=O)C4CCCCC4O3)C2c2ccc(Br)cc2)s1.
What is the InChIKey of 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LYSXLGNJLGZNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3S/c1-12(2)11-17-25-26-23(31-17)27-19(13-7-9-14(24)10-8-13)18-20(28)15-5-3-4-6-16(15)30-21(18)22(27)29/h7-10,12,15-16,19H,3-6,11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 502.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78254963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).