N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide

C13H13ClN2O3S — CID 43140311

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CCl)cs2)c(OC)c1
InChIInChI=1S/C13H13ClN2O3S/c1-18-9-3-4-10(11(5-9)19-2)12(17)16-13-15-8(6-14)7-20-13/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyJRDUOZPHCQSDQI-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.15
Rot. Bonds5

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide (PubChem CID 43140311) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
PubChem CID43140311
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nc(CCl)cs2)c(OC)c1
InChIInChI=1S/C13H13ClN2O3S/c1-18-9-3-4-10(11(5-9)19-2)12(17)16-13-15-8(6-14)7-20-13/h3-5,7H,6H2,1-2H3,(H,15,16,17)
InChIKeyJRDUOZPHCQSDQI-UHFFFAOYSA-N
XLogP3.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547700
5-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 43322612
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide
CID 1220199
2,4-dimethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 39219203
2,4-dimethoxy-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3533618
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2,4-dimethoxybenzamide
CID 903456
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
4-bromo-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 43630014
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-4-fluoro-2-methylbenzamide
CID 113400039
2,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748148
N-(4-acetyl-1,3-thiazol-2-yl)-4-chloro-2-methoxybenzamide
CID 47450057
N-(4-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 2037986

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide (CID 43140311) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nc(CCl)cs2)c(OC)c1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is JRDUOZPHCQSDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-18-9-3-4-10(11(5-9)19-2)12(17)16-13-15-8(6-14)7-20-13/h3-5,7H,6H2,1-2H3,(H,15,16,17).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 312.78 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 43140311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).