2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde

C22H23BrN2O5S — CID 146284828

IUPAC2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Br)c(C=O)s2)c(OC)c1
InChIInChI=1S/C22H23BrN2O5S/c1-27-16-7-5-14(18(9-16)29-3)11-25(22-24-21(23)20(13-26)31-22)12-15-6-8-17(28-2)10-19(15)30-4/h5-10,13H,11-12H2,1-4H3
InChIKeyWJGAJFDUGAVPKE-UHFFFAOYSA-N
MW507.41 g/mol
LogP4.96
Rot. Bonds10

About 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde

2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde (PubChem CID 146284828) has the molecular formula C22H23BrN2O5S and a molecular weight of 507.41 g/mol. Its IUPAC name is 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde
PubChem CID146284828
Molecular FormulaC22H23BrN2O5S
Molecular Weight507.41 g/mol
Exact Mass506.05
IUPAC Name2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Br)c(C=O)s2)c(OC)c1
InChIInChI=1S/C22H23BrN2O5S/c1-27-16-7-5-14(18(9-16)29-3)11-25(22-24-21(23)20(13-26)31-22)12-15-6-8-17(28-2)10-19(15)30-4/h5-10,13H,11-12H2,1-4H3
InChIKeyWJGAJFDUGAVPKE-UHFFFAOYSA-N
XLogP4.96
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(2,4-dimethoxyphenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133302816
4-bromo-N,N-bis[(2,4-dimethoxyphenyl)methyl]pyridine-2-sulfinamide
CID 178057473
N-[(5-bromothiophen-2-yl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 60743938
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]-2-N-[(4-methoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 155034444
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
5-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 133382271
(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
N,N-bis[(2,4-dimethoxyphenyl)methyl]cyclopropanesulfonamide
CID 175393000
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
N-[(2,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 94687468
methyl 2-[(4-amino-3-pyridinyl)methyl-[(2,4-dimethoxyphenyl)methyl]amino]acetate
CID 139401063
3-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-(2,6-dimethoxy-4-pyridinyl)propan-1-one
CID 130407748

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde (CID 146284828) is 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(Br)c(C=O)s2)c(OC)c1.
What is the InChIKey of 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde?
The InChIKey is WJGAJFDUGAVPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O5S/c1-27-16-7-5-14(18(9-16)29-3)11-25(22-24-21(23)20(13-26)31-22)12-15-6-8-17(28-2)10-19(15)30-4/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde?
2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde has a molecular weight of 507.41 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-bromo-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 146284828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).