3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride

C14H13ClN2O2S — CID 21313579

IUPAC3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride
SMILESCCc1nc(-c2cccc(C(=O)Cl)c2)sc1NC(C)=O
InChIInChI=1S/C14H13ClN2O2S/c1-3-11-14(16-8(2)18)20-13(17-11)10-6-4-5-9(7-10)12(15)19/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyUYCQKPDEGJKYQI-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.71
Rot. Bonds4

About 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride

3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride (PubChem CID 21313579) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride.

Molecular Properties

Compound Name3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride
PubChem CID21313579
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride
SMILESCCc1nc(-c2cccc(C(=O)Cl)c2)sc1NC(C)=O
InChIInChI=1S/C14H13ClN2O2S/c1-3-11-14(16-8(2)18)20-13(17-11)10-6-4-5-9(7-10)12(15)19/h4-7H,3H2,1-2H3,(H,16,18)
InChIKeyUYCQKPDEGJKYQI-UHFFFAOYSA-N
XLogP3.71
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzoate
CID 79036936
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
N-[2-(5-acetamido-4-phenyl-1,3-thiazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]acetamide
CID 1178648
2-(3-fluorophenyl)-1,3-benzothiazole-6-carbonyl chloride
CID 95930246
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
ethyl 5-(dimethylcarbamoylamino)-2-(3-methylphenyl)-1,3-thiazole-4-carboxylate
CID 145143240
ethyl 2-(3-aminophenyl)-4-ethyl-1,3-thiazole-5-carboxylate
CID 104840726
[4-ethyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methanol
CID 82428598
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877
3-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(3-methylsulfanylpropyl)benzamide
CID 118788883
2-[4-ethyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]propan-2-amine
CID 82428618
3-(5-ethyl-4-propyl-1,3-thiazol-2-yl)phenol
CID 28942305

Frequently Asked Questions

What is the IUPAC name of 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride?
The IUPAC name of 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride (CID 21313579) is 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride.
What is the SMILES notation for 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride?
The canonical SMILES for 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride is CCc1nc(-c2cccc(C(=O)Cl)c2)sc1NC(C)=O.
What is the InChIKey of 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride?
The InChIKey is UYCQKPDEGJKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-3-11-14(16-8(2)18)20-13(17-11)10-6-4-5-9(7-10)12(15)19/h4-7H,3H2,1-2H3,(H,16,18).
What are the key properties of 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride?
3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride has a molecular weight of 308.79 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-acetamido-4-ethyl-1,3-thiazol-2-yl)benzoyl chloride is sourced from PubChem (CID 21313579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).