3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H19BrN4O3S2 — CID 71593090

IUPAC3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(Br)cc3)c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H19BrN4O3S2/c1-32-19-11-5-16(6-12-19)27-24-28-22-21(23(31)30(24)18-9-13-20(33-2)14-10-18)35-25(34)29(22)17-7-3-15(26)4-8-17/h3-14H,1-2H3,(H,27,28)
InChIKeyFMSFTPOYBURNDA-UHFFFAOYSA-N
MW567.49 g/mol
LogP6.49
Rot. Bonds6

About 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 71593090) has the molecular formula C25H19BrN4O3S2 and a molecular weight of 567.49 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID71593090
Molecular FormulaC25H19BrN4O3S2
Molecular Weight567.49 g/mol
Exact Mass566.01
IUPAC Name3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(Br)cc3)c(=O)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H19BrN4O3S2/c1-32-19-11-5-16(6-12-19)27-24-28-22-21(23(31)30(24)18-9-13-20(33-2)14-10-18)35-25(34)29(22)17-7-3-15(26)4-8-17/h3-14H,1-2H3,(H,27,28)
InChIKeyFMSFTPOYBURNDA-UHFFFAOYSA-N
XLogP6.49
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.49
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 71593090) is 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is COc1ccc(Nc2nc3c(sc(=S)n3-c3ccc(Br)cc3)c(=O)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is FMSFTPOYBURNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O3S2/c1-32-19-11-5-16(6-12-19)27-24-28-22-21(23(31)30(24)18-9-13-20(33-2)14-10-18)35-25(34)29(22)17-7-3-15(26)4-8-17/h3-14H,1-2H3,(H,27,28).
What are the key properties of 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 567.49 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(4-methoxyanilino)-6-(4-methoxyphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 71593090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).