7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C19H16BrN5OS2 — CID 112783143

IUPAC7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5OS2/c1-3-8-24-17(13-4-6-14(20)7-5-13)22-23-19(24)28-11-15-9-16(26)25-12(2)10-27-18(25)21-15/h3-7,9-10H,1,8,11H2,2H3
InChIKeyXCCJWEHWXRSFTB-UHFFFAOYSA-N
MW474.41 g/mol
LogP4.56
Rot. Bonds6

About 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 112783143) has the molecular formula C19H16BrN5OS2 and a molecular weight of 474.41 g/mol. Its IUPAC name is 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID112783143
Molecular FormulaC19H16BrN5OS2
Molecular Weight474.41 g/mol
Exact Mass473.00
IUPAC Name7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C19H16BrN5OS2/c1-3-8-24-17(13-4-6-14(20)7-5-13)22-23-19(24)28-11-15-9-16(26)25-12(2)10-27-18(25)21-15/h3-7,9-10H,1,8,11H2,2H3
InChIKeyXCCJWEHWXRSFTB-UHFFFAOYSA-N
XLogP4.56
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2575338
7-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986409
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805944
7-[(5-bromo-2-pyridinyl)sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42951128
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42986343
3-(4-bromophenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729459
2-methyl-4-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 84601921
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136963130
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068
3-(4-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19729460
3-methyl-7-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51245326

Frequently Asked Questions

What is the IUPAC name of 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 112783143) is 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XCCJWEHWXRSFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS2/c1-3-8-24-17(13-4-6-14(20)7-5-13)22-23-19(24)28-11-15-9-16(26)25-12(2)10-27-18(25)21-15/h3-7,9-10H,1,8,11H2,2H3.
What are the key properties of 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 474.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 112783143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).