methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate

C20H15BrN2O3S — CID 126056150

IUPACmethyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-25-15-8-7-14(21)13-9-16-18(17(13)15)23-20(27-16)22-10-11-3-5-12(6-4-11)19(24)26-2/h3-8,10H,9H2,1-2H3
InChIKeyYCYMXMHFFLHVLR-UHFFFAOYSA-N
MW443.32 g/mol
LogP5.02
Rot. Bonds4

About methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate

methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate (PubChem CID 126056150) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate
PubChem CID126056150
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Namemethyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(C=Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1
InChIInChI=1S/C20H15BrN2O3S/c1-25-15-8-7-14(21)13-9-16-18(17(13)15)23-20(27-16)22-10-11-3-5-12(6-4-11)19(24)26-2/h3-8,10H,9H2,1-2H3
InChIKeyYCYMXMHFFLHVLR-UHFFFAOYSA-N
XLogP5.02
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate with MolForge

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Related Compounds

N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine
CID 126051547
(E)-1-(3-bromo-4-methoxyphenyl)-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimine
CID 46741674
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(4-methoxyphenyl)methanimine
CID 126050200
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
4-[(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]phenol
CID 137170332
methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874908
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-phenylmethanimine
CID 126053450
methyl 4-[[2-[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 133240884
methyl 4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 4599912
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate (CID 126056150) is methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate is COC(=O)c1ccc(C=Nc2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)cc1.
What is the InChIKey of methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate?
The InChIKey is YCYMXMHFFLHVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-25-15-8-7-14(21)13-9-16-18(17(13)15)23-20(27-16)22-10-11-3-5-12(6-4-11)19(24)26-2/h3-8,10H,9H2,1-2H3.
What are the key properties of methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate?
methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate has a molecular weight of 443.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]benzoate is sourced from PubChem (CID 126056150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).