methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate

C14H20N2O3S2 — CID 107460118

IUPACmethyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCSC(C)(C)CC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S2/c1-9(17)11-10(12(18)19-4)15-13(21-11)16-6-5-14(2,3)20-8-7-16/h5-8H2,1-4H3
InChIKeyVKOKUHAMQLLVAK-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.85
Rot. Bonds3

About methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate

methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 107460118) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID107460118
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Namemethyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(N2CCSC(C)(C)CC2)sc1C(C)=O
InChIInChI=1S/C14H20N2O3S2/c1-9(17)11-10(12(18)19-4)15-13(21-11)16-6-5-14(2,3)20-8-7-16/h5-8H2,1-4H3
InChIKeyVKOKUHAMQLLVAK-UHFFFAOYSA-N
XLogP2.85
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate (CID 107460118) is methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCSC(C)(C)CC2)sc1C(C)=O.
What is the InChIKey of methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is VKOKUHAMQLLVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-9(17)11-10(12(18)19-4)15-13(21-11)16-6-5-14(2,3)20-8-7-16/h5-8H2,1-4H3.
What are the key properties of methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate?
methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107460118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).