3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine

C19H17BrN4O2S — CID 2473772

IUPAC3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccco2)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H17BrN4O2S/c1-25-8-6-21-19-24(17(12-27-19)18-3-2-7-26-18)23-11-13-10-22-16-5-4-14(20)9-15(13)16/h2-5,7,9-12,22H,6,8H2,1H3/b21-19-,23-11?
InChIKeyDNQIOYKFHPYEQS-GEAPJONHSA-N
MW445.34 g/mol
LogP4.48
Rot. Bonds6

About 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine

3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine (PubChem CID 2473772) has the molecular formula C19H17BrN4O2S and a molecular weight of 445.34 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
PubChem CID2473772
Molecular FormulaC19H17BrN4O2S
Molecular Weight445.34 g/mol
Exact Mass444.03
IUPAC Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
SMILESCOCC/N=c1\scc(-c2ccco2)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H17BrN4O2S/c1-25-8-6-21-19-24(17(12-27-19)18-3-2-7-26-18)23-11-13-10-22-16-5-4-14(20)9-15(13)16/h2-5,7,9-12,22H,6,8H2,1H3/b21-19-,23-11?
InChIKeyDNQIOYKFHPYEQS-GEAPJONHSA-N
XLogP4.48
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-1H-indol-3-yl)methylideneamino]-N-ethyl-4-(furan-2-yl)-1,3-thiazol-2-imine
CID 135580167
4-(furan-2-yl)-3-(1H-indol-3-ylmethylideneamino)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2481548
N-benzyl-4-(furan-2-yl)-3-(1H-indol-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135573853
3-[(2,3-dimethoxyphenyl)methylideneamino]-4-(furan-2-yl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23910705
4-bromo-2-[[4-(furan-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584429
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
N-ethyl-4-(furan-2-yl)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 2459841
N-benzyl-4-(furan-2-yl)-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23878510
2-bromo-4-[[4-(furan-2-yl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135718881
5-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 2366096
4-(furan-2-yl)-3-[(2-methoxyphenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 23734286
4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 137206045

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine (CID 2473772) is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine is COCC/N=c1\scc(-c2ccco2)n1N=Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
The InChIKey is DNQIOYKFHPYEQS-GEAPJONHSA-N. The full InChI is InChI=1S/C19H17BrN4O2S/c1-25-8-6-21-19-24(17(12-27-19)18-3-2-7-26-18)23-11-13-10-22-16-5-4-14(20)9-15(13)16/h2-5,7,9-12,22H,6,8H2,1H3/b21-19-,23-11?.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine?
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine has a molecular weight of 445.34 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2473772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).