7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C13H19N3O3S — CID 62896260

IUPAC7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCCNC(=O)C1)CS2
InChIInChI=1S/C13H19N3O3S/c1-13-4-3-11(18)16(13)9(8-20-13)12(19)15-6-2-5-14-10(17)7-15/h9H,2-8H2,1H3,(H,14,17)
InChIKeyMABCPFWPWVVJJL-UHFFFAOYSA-N
MW297.38 g/mol
LogP-0.21
Rot. Bonds1

About 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 62896260) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID62896260
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC12CCC(=O)N1C(C(=O)N1CCCNC(=O)C1)CS2
InChIInChI=1S/C13H19N3O3S/c1-13-4-3-11(18)16(13)9(8-20-13)12(19)15-6-2-5-14-10(17)7-15/h9H,2-8H2,1H3,(H,14,17)
InChIKeyMABCPFWPWVVJJL-UHFFFAOYSA-N
XLogP-0.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 62896260) is 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CC12CCC(=O)N1C(C(=O)N1CCCNC(=O)C1)CS2.
What is the InChIKey of 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is MABCPFWPWVVJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13-4-3-11(18)16(13)9(8-20-13)12(19)15-6-2-5-14-10(17)7-15/h9H,2-8H2,1H3,(H,14,17).
What are the key properties of 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 297.38 g/mol, XLogP of -0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-3-(3-oxo-1,4-diazepane-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 62896260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).