methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate

C12H11ClN2O3S2 — CID 43137996

IUPACmethyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H11ClN2O3S2/c1-18-12(17)11-8(2-3-19-11)15-9(16)4-10-14-7(5-13)6-20-10/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyFGDFFOODFHQCHV-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 43137996) has the molecular formula C12H11ClN2O3S2 and a molecular weight of 330.82 g/mol. Its IUPAC name is methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID43137996
Molecular FormulaC12H11ClN2O3S2
Molecular Weight330.82 g/mol
Exact Mass329.99
IUPAC Namemethyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)Cc1nc(CCl)cs1
InChIInChI=1S/C12H11ClN2O3S2/c1-18-12(17)11-8(2-3-19-11)15-9(16)4-10-14-7(5-13)6-20-10/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyFGDFFOODFHQCHV-UHFFFAOYSA-N
XLogP2.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-pyridin-4-ylacetyl)amino]thiophene-2-carboxylate
CID 43623574
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 43320061
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(4-methoxy-2-methylphenyl)acetamide
CID 62872274
methyl 3-[(2-thiophen-3-ylacetyl)amino]thiophene-2-carboxylate
CID 43408027
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylacetamide
CID 16768117
methyl 3-[[2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 18089786
methyl 3-[(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)amino]thiophene-2-carboxylate
CID 43408037
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 43320057
N-(4-bromo-2-methylphenyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
CID 43320043
methyl 3-[[2-(2H-tetrazol-5-yl)acetyl]amino]thiophene-2-carboxylate
CID 110499554
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2,5-difluorophenyl)acetamide
CID 43320053
methyl 3-[(2-isoquinolin-5-ylacetyl)amino]thiophene-2-carboxylate
CID 52949817

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 43137996) is methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)Cc1nc(CCl)cs1.
What is the InChIKey of methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is FGDFFOODFHQCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S2/c1-18-12(17)11-8(2-3-19-11)15-9(16)4-10-14-7(5-13)6-20-10/h2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 330.82 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43137996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).