ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

C15H19N3O4S2 — CID 71798094

IUPACethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)C3CSCCC(=O)N3)nc21
InChIInChI=1S/C15H19N3O4S2/c1-2-22-14(21)8-3-4-10-12(8)17-15(24-10)18-13(20)9-7-23-6-5-11(19)16-9/h8-9H,2-7H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyRMKHIFVTDWVOSB-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.30
Rot. Bonds4

About ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate

ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (PubChem CID 71798094) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
PubChem CID71798094
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Nameethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate
SMILESCCOC(=O)C1CCc2sc(NC(=O)C3CSCCC(=O)N3)nc21
InChIInChI=1S/C15H19N3O4S2/c1-2-22-14(21)8-3-4-10-12(8)17-15(24-10)18-13(20)9-7-23-6-5-11(19)16-9/h8-9H,2-7H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyRMKHIFVTDWVOSB-UHFFFAOYSA-N
XLogP1.30
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate (CID 71798094) is ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is CCOC(=O)C1CCc2sc(NC(=O)C3CSCCC(=O)N3)nc21.
What is the InChIKey of ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
The InChIKey is RMKHIFVTDWVOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-2-22-14(21)8-3-4-10-12(8)17-15(24-10)18-13(20)9-7-23-6-5-11(19)16-9/h8-9H,2-7H2,1H3,(H,16,19)(H,17,18,20).
What are the key properties of ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate?
ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-oxo-1,4-thiazepane-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylate is sourced from PubChem (CID 71798094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).