N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride

C7H9ClN2O2S — CID 165498652

IUPACN-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1cc(CN(C)C(=O)Cl)sn1
InChIInChI=1S/C7H9ClN2O2S/c1-10(7(8)11)4-5-3-6(12-2)9-13-5/h3H,4H2,1-2H3
InChIKeyBRERBLLBLXJFAF-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.94
Rot. Bonds3

About N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride

N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride (PubChem CID 165498652) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride
PubChem CID165498652
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC NameN-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride
SMILESCOc1cc(CN(C)C(=O)Cl)sn1
InChIInChI=1S/C7H9ClN2O2S/c1-10(7(8)11)4-5-3-6(12-2)9-13-5/h3H,4H2,1-2H3
InChIKeyBRERBLLBLXJFAF-UHFFFAOYSA-N
XLogP1.94
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylacetamide
CID 166407535
trans-(1R,2R)-2-(4-bromophenyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 166263231
2-chloro-N-(2-methoxyethyl)-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]acetamide
CID 166415337
2-chloro-N-[(3-methoxy-1,2-thiazol-5-yl)methyl]acetamide
CID 166405804
(3-methoxy-1,2-thiazol-5-yl)methanesulfonyl chloride
CID 122163314
3-(7,8-dihydro-5H-pyrano[4,3-b]pyridin-3-yl)-1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-1-methylurea
CID 146143348
1-[(3-methoxy-1,2-thiazol-5-yl)methyl]-3-methylurea
CID 130871132
N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N,5,6-trimethylpyrimidin-4-amine
CID 138050729
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194745
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194766

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride (CID 165498652) is N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride is COc1cc(CN(C)C(=O)Cl)sn1.
What is the InChIKey of N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride?
The InChIKey is BRERBLLBLXJFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-10(7(8)11)4-5-3-6(12-2)9-13-5/h3H,4H2,1-2H3.
What are the key properties of N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride?
N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride has a molecular weight of 220.68 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-1,2-thiazol-5-yl)methyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 165498652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).