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

C12H11ClN2O2S — CID 53273553

IUPAC4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccccc1CNc1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-17-9-5-3-2-4-8(9)6-14-12-15-11(13)10(7-16)18-12/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyGLFUBKNLAYQAQD-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.23
Rot. Bonds5

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

4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde (PubChem CID 53273553) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde
PubChem CID53273553
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccccc1CNc1nc(Cl)c(C=O)s1
InChIInChI=1S/C12H11ClN2O2S/c1-17-9-5-3-2-4-8(9)6-14-12-15-11(13)10(7-16)18-12/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyGLFUBKNLAYQAQD-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 49430307
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CID 132483123
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CID 133275347
CID 133275347
CID 133295787
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CID 133500412
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CID 133509610
CID 133509610

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde (CID 53273553) is 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde is COc1ccccc1CNc1nc(Cl)c(C=O)s1.
What is the InChIKey of 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is GLFUBKNLAYQAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-17-9-5-3-2-4-8(9)6-14-12-15-11(13)10(7-16)18-12/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 282.75 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methoxyphenyl)methylamino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 53273553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).