(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione

C25H19BrN2O3S — CID 92700413

IUPAC(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)[nH]c3C2)cc1
InChIInChI=1S/C25H19BrN2O3S/c1-31-18-8-4-14(5-9-18)16-10-21-19(23(29)11-16)12-20(24(30)27-21)25-28-22(13-32-25)15-2-6-17(26)7-3-15/h2-9,12-13,16H,10-11H2,1H3,(H,27,30)/t16-/m1/s1
InChIKeyMHZGTNBMEQYEMB-MRXNPFEDSA-N
MW507.41 g/mol
LogP5.85
Rot. Bonds4

About (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione

(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione (PubChem CID 92700413) has the molecular formula C25H19BrN2O3S and a molecular weight of 507.41 g/mol. Its IUPAC name is (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

Compound Name(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione
PubChem CID92700413
Molecular FormulaC25H19BrN2O3S
Molecular Weight507.41 g/mol
Exact Mass506.03
IUPAC Name(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione
SMILESCOc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)[nH]c3C2)cc1
InChIInChI=1S/C25H19BrN2O3S/c1-31-18-8-4-14(5-9-18)16-10-21-19(23(29)11-16)12-20(24(30)27-21)25-28-22(13-32-25)15-2-6-17(26)7-3-15/h2-9,12-13,16H,10-11H2,1H3,(H,27,30)/t16-/m1/s1
InChIKeyMHZGTNBMEQYEMB-MRXNPFEDSA-N
XLogP5.85
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione?
The IUPAC name of (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione (CID 92700413) is (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione.
What is the SMILES notation for (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione?
The canonical SMILES for (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione is COc1ccc([C@H]2CC(=O)c3cc(-c4nc(-c5ccc(Br)cc5)cs4)c(=O)[nH]c3C2)cc1.
What is the InChIKey of (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione?
The InChIKey is MHZGTNBMEQYEMB-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H19BrN2O3S/c1-31-18-8-4-14(5-9-18)16-10-21-19(23(29)11-16)12-20(24(30)27-21)25-28-22(13-32-25)15-2-6-17(26)7-3-15/h2-9,12-13,16H,10-11H2,1H3,(H,27,30)/t16-/m1/s1.
What are the key properties of (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione?
(7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione has a molecular weight of 507.41 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7-(4-methoxyphenyl)-1,6,7,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 92700413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).