(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H22BrN5O2S — CID 6512827

IUPAC(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C26H22BrN5O2S/c1-15-6-4-5-7-22(15)34-14-23-30-32-24(28)21(25(33)29-26(32)35-23)13-18-12-16(2)31(17(18)3)20-10-8-19(27)9-11-20/h4-13,28H,14H2,1-3H3/b21-13-,28-24-
InChIKeyLVSBFELTBJAYAN-BSAKSWINSA-N
MW548.47 g/mol
LogP5.86
Rot. Bonds5

About (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6512827) has the molecular formula C26H22BrN5O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6512827
Molecular FormulaC26H22BrN5O2S
Molecular Weight548.47 g/mol
Exact Mass547.07
IUPAC Name(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1
InChIInChI=1S/C26H22BrN5O2S/c1-15-6-4-5-7-22(15)34-14-23-30-32-24(28)21(25(33)29-26(32)35-23)13-18-12-16(2)31(17(18)3)20-10-8-19(27)9-11-20/h4-13,28H,14H2,1-3H3/b21-13-,28-24-
InChIKeyLVSBFELTBJAYAN-BSAKSWINSA-N
XLogP5.86
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3784584
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6059782
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-butyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6284720
6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3937228
6-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(3-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3731699
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6391959
5-imino-2-[(2-methylphenoxy)methyl]-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3742565
2-butyl-6-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3749528
2-benzyl-6-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3881766
2-butyl-6-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3802606
6-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4271629
(6Z)-2-butyl-6-[[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6529280

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6512827) is (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)/C(=O)N=C2SC(COc3ccccc3C)=NN2/1.
What is the InChIKey of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is LVSBFELTBJAYAN-BSAKSWINSA-N. The full InChI is InChI=1S/C26H22BrN5O2S/c1-15-6-4-5-7-22(15)34-14-23-30-32-24(28)21(25(33)29-26(32)35-23)13-18-12-16(2)31(17(18)3)20-10-8-19(27)9-11-20/h4-13,28H,14H2,1-3H3/b21-13-,28-24-.
What are the key properties of (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 548.47 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6512827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).