1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone

C14H13ClN2O2S — CID 116585175

IUPAC1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESNCc1nc(C(=O)Cc2cc(Cl)cc3c2OCC3)cs1
InChIInChI=1S/C14H13ClN2O2S/c15-10-3-8-1-2-19-14(8)9(4-10)5-12(18)11-7-20-13(6-16)17-11/h3-4,7H,1-2,5-6,16H2
InChIKeyQATVWIFVCPNHRH-UHFFFAOYSA-N
MW308.79 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone

1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone (PubChem CID 116585175) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
PubChem CID116585175
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
SMILESNCc1nc(C(=O)Cc2cc(Cl)cc3c2OCC3)cs1
InChIInChI=1S/C14H13ClN2O2S/c15-10-3-8-1-2-19-14(8)9(4-10)5-12(18)11-7-20-13(6-16)17-11/h3-4,7H,1-2,5-6,16H2
InChIKeyQATVWIFVCPNHRH-UHFFFAOYSA-N
XLogP2.62
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone with MolForge

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Related Compounds

2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977318
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6-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116613481
[1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(4-methyl-1,3-thiazol-2-yl)propan-2-yl]hydrazine
CID 105214201
1-(3-bromo-5-methylphenyl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796534
4-chloro-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)butan-1-one
CID 105400931
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(ethylamino)propan-2-one
CID 116562535
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-thiophen-2-ylpentan-2-one
CID 105126597
1-[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethyl]cyclopropan-1-amine
CID 105499911
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The IUPAC name of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone (CID 116585175) is 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone is NCc1nc(C(=O)Cc2cc(Cl)cc3c2OCC3)cs1.
What is the InChIKey of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone?
The InChIKey is QATVWIFVCPNHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-10-3-8-1-2-19-14(8)9(4-10)5-12(18)11-7-20-13(6-16)17-11/h3-4,7H,1-2,5-6,16H2.
What are the key properties of 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone?
1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone has a molecular weight of 308.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-1,3-thiazol-4-yl]-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 116585175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).