4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole

C15H16ClNO2S — CID 43322645

IUPAC4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole
SMILESCCOc1cc2c(cc1-c1nc(CCl)cs1)OC(C)C2
InChIInChI=1S/C15H16ClNO2S/c1-3-18-14-5-10-4-9(2)19-13(10)6-12(14)15-17-11(7-16)8-20-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRMLASNFDTVMHMT-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.27
Rot. Bonds4

About 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole

4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole (PubChem CID 43322645) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole
PubChem CID43322645
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole
SMILESCCOc1cc2c(cc1-c1nc(CCl)cs1)OC(C)C2
InChIInChI=1S/C15H16ClNO2S/c1-3-18-14-5-10-4-9(2)19-13(10)6-12(14)15-17-11(7-16)8-20-15/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyRMLASNFDTVMHMT-UHFFFAOYSA-N
XLogP4.27
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
CID 43322539
1-[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazol-5-yl]ethanone
CID 62653896
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 24529752
4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylimidazole-1,5-diamine
CID 62482979
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetamide
CID 24665720
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole-4-carboxylic acid
CID 115349479
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
1-[2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 115349548
2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-iodo-1H-pyrimidin-6-one
CID 66313740
N-[(Z)-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463849
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]pyridine-2-carboxamide
CID 40855512

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole (CID 43322645) is 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole is CCOc1cc2c(cc1-c1nc(CCl)cs1)OC(C)C2.
What is the InChIKey of 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole?
The InChIKey is RMLASNFDTVMHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-3-18-14-5-10-4-9(2)19-13(10)6-12(14)15-17-11(7-16)8-20-15/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole?
4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole has a molecular weight of 309.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1,3-thiazole is sourced from PubChem (CID 43322645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).