2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde

C12H10BrClN2OS — CID 80688068

IUPAC2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESCN(Cc1cccc(Br)c1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H10BrClN2OS/c1-16(6-8-3-2-4-9(13)5-8)12-15-11(14)10(7-17)18-12/h2-5,7H,6H2,1H3
InChIKeyAVKXXWKXZLOUPS-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.01
Rot. Bonds4

About 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde

2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde (PubChem CID 80688068) has the molecular formula C12H10BrClN2OS and a molecular weight of 345.65 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde
PubChem CID80688068
Molecular FormulaC12H10BrClN2OS
Molecular Weight345.65 g/mol
Exact Mass343.94
IUPAC Name2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESCN(Cc1cccc(Br)c1)c1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H10BrClN2OS/c1-16(6-8-3-2-4-9(13)5-8)12-15-11(14)10(7-17)18-12/h2-5,7H,6H2,1H3
InChIKeyAVKXXWKXZLOUPS-UHFFFAOYSA-N
XLogP4.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[methyl(pyridin-2-ylmethyl)amino]-1,3-thiazole-5-carbaldehyde
CID 80687787
[2-[(3-bromophenyl)methyl-methylamino]-4-methyl-1,3-thiazol-5-yl]methanol
CID 62780698
2-[(3-bromophenyl)methyl-methylamino]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64976274
1-[2-[(3-bromophenyl)methyl-methylamino]-1,3-thiazol-5-yl]ethanol
CID 55111987
2-[(3-bromophenyl)methyl-methylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 64977464
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
4-methyl-2-[methyl-[(4-methylphenyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 62765736
2-[(3-bromophenyl)methyl-methylamino]-5-fluorobenzaldehyde
CID 61416401
N-[(3-bromophenyl)methyl]-4-chloro-N-methylphthalazin-1-amine
CID 62141752
N-[(3-bromophenyl)methyl]-5-[1-(ethylamino)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 62752560
4-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 80688362
N-[(3-bromophenyl)methyl]-6-chloro-N,5-dimethyl-2-propan-2-ylpyrimidin-4-amine
CID 80979906

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde (CID 80688068) is 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde is CN(Cc1cccc(Br)c1)c1nc(Cl)c(C=O)s1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The InChIKey is AVKXXWKXZLOUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2OS/c1-16(6-8-3-2-4-9(13)5-8)12-15-11(14)10(7-17)18-12/h2-5,7H,6H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde?
2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde has a molecular weight of 345.65 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80688068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).