6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H12BrN3O3S2 — CID 25328696

IUPAC6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3cc(=O)oc4cc(Br)ccc34)cnc21
InChIInChI=1S/C18H12BrN3O3S2/c1-2-5-22-16-15(27-18(22)26)17(24)21(9-20-16)8-10-6-14(23)25-13-7-11(19)3-4-12(10)13/h2-4,6-7,9H,1,5,8H2
InChIKeyDZJGZLUXDAJNLS-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.09
Rot. Bonds4

About 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 25328696) has the molecular formula C18H12BrN3O3S2 and a molecular weight of 462.35 g/mol. Its IUPAC name is 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID25328696
Molecular FormulaC18H12BrN3O3S2
Molecular Weight462.35 g/mol
Exact Mass460.95
IUPAC Name6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1c(=S)sc2c(=O)n(Cc3cc(=O)oc4cc(Br)ccc34)cnc21
InChIInChI=1S/C18H12BrN3O3S2/c1-2-5-22-16-15(27-18(22)26)17(24)21(9-20-16)8-10-6-14(23)25-13-7-11(19)3-4-12(10)13/h2-4,6-7,9H,1,5,8H2
InChIKeyDZJGZLUXDAJNLS-UHFFFAOYSA-N
XLogP4.09
TPSA70.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 25328696) is 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is C=CCn1c(=S)sc2c(=O)n(Cc3cc(=O)oc4cc(Br)ccc34)cnc21.
What is the InChIKey of 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DZJGZLUXDAJNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S2/c1-2-5-22-16-15(27-18(22)26)17(24)21(9-20-16)8-10-6-14(23)25-13-7-11(19)3-4-12(10)13/h2-4,6-7,9H,1,5,8H2.
What are the key properties of 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 462.35 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-bromo-2-oxochromen-4-yl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 25328696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).