(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

C24H19BrN2O2S3 — CID 2321594

IUPAC(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3c(sc(=C4SC(C)=C(C)S4)c3=O)=N2)cc1
InChIInChI=1S/C24H19BrN2O2S3/c1-13-14(2)31-23(30-13)21-22(28)27-20(16-4-8-17(25)9-5-16)12-19(26-24(27)32-21)15-6-10-18(29-3)11-7-15/h4-12,20H,1-3H3/t20-/m1/s1
InChIKeyVIEPXJBDTPVOJP-HXUWFJFHSA-N
MW543.53 g/mol
LogP5.74
Rot. Bonds3

About (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one

(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (PubChem CID 2321594) has the molecular formula C24H19BrN2O2S3 and a molecular weight of 543.53 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
PubChem CID2321594
Molecular FormulaC24H19BrN2O2S3
Molecular Weight543.53 g/mol
Exact Mass541.98
IUPAC Name(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
SMILESCOc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3c(sc(=C4SC(C)=C(C)S4)c3=O)=N2)cc1
InChIInChI=1S/C24H19BrN2O2S3/c1-13-14(2)31-23(30-13)21-22(28)27-20(16-4-8-17(25)9-5-16)12-19(26-24(27)32-21)15-6-10-18(29-3)11-7-15/h4-12,20H,1-3H3/t20-/m1/s1
InChIKeyVIEPXJBDTPVOJP-HXUWFJFHSA-N
XLogP5.74
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The IUPAC name of (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one (CID 2321594) is (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The canonical SMILES for (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is COc1ccc(C2=C[C@H](c3ccc(Br)cc3)n3c(sc(=C4SC(C)=C(C)S4)c3=O)=N2)cc1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
The InChIKey is VIEPXJBDTPVOJP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19BrN2O2S3/c1-13-14(2)31-23(30-13)21-22(28)27-20(16-4-8-17(25)9-5-16)12-19(26-24(27)32-21)15-6-10-18(29-3)11-7-15/h4-12,20H,1-3H3/t20-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one?
(5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one has a molecular weight of 543.53 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-7-(4-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one is sourced from PubChem (CID 2321594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).