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

C12H10ClNO2S — CID 82304936

IUPAC2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccc(Cc2ncc(C=O)s2)cc1Cl
InChIInChI=1S/C12H10ClNO2S/c1-16-11-3-2-8(4-10(11)13)5-12-14-6-9(7-15)17-12/h2-4,6-7H,5H2,1H3
InChIKeyMMJKPXBLTIFWKP-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.21
Rot. Bonds4

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

2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 82304936) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
PubChem CID82304936
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
SMILESCOc1ccc(Cc2ncc(C=O)s2)cc1Cl
InChIInChI=1S/C12H10ClNO2S/c1-16-11-3-2-8(4-10(11)13)5-12-14-6-9(7-15)17-12/h2-4,6-7H,5H2,1H3
InChIKeyMMJKPXBLTIFWKP-UHFFFAOYSA-N
XLogP3.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.21
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

2-[(3-ethyl-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde
CID 95467468
4-[(3-chloro-4-methoxyphenyl)methyl]-6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carbaldehyde
CID 87905612
2-[(3-chloro-4-methoxyphenyl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82154226
2-[2-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82369380
2-methoxy-5-(1,3-thiazol-2-ylmethyl)benzaldehyde
CID 79823849
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-[(3-chloro-4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523309
2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbaldehyde
CID 66148112

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde (CID 82304936) is 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde is COc1ccc(Cc2ncc(C=O)s2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is MMJKPXBLTIFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-16-11-3-2-8(4-10(11)13)5-12-14-6-9(7-15)17-12/h2-4,6-7H,5H2,1H3.
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde?
2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 267.74 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)methyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 82304936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).