6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H23N3O3S — CID 23940913

IUPAC6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCC2)c1
InChIInChI=1S/C23H23N3O3S/c1-28-18-8-4-5-16(12-18)24-23-26(17-6-2-3-7-17)20(14-30-23)15-9-10-21-19(11-15)25-22(27)13-29-21/h4-5,8-12,14,17H,2-3,6-7,13H2,1H3,(H,25,27)/b24-23-
InChIKeyRUMBGRMOYKFGFI-VHXPQNKSSA-N
MW421.52 g/mol
LogP4.90
Rot. Bonds4

About 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23940913) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23940913
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCC2)c1
InChIInChI=1S/C23H23N3O3S/c1-28-18-8-4-5-16(12-18)24-23-26(17-6-2-3-7-17)20(14-30-23)15-9-10-21-19(11-15)25-22(27)13-29-21/h4-5,8-12,14,17H,2-3,6-7,13H2,1H3,(H,25,27)/b24-23-
InChIKeyRUMBGRMOYKFGFI-VHXPQNKSSA-N
XLogP4.90
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23940913) is 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is COc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCC2)c1.
What is the InChIKey of 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RUMBGRMOYKFGFI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-28-18-8-4-5-16(12-18)24-23-26(17-6-2-3-7-17)20(14-30-23)15-9-10-21-19(11-15)25-22(27)13-29-21/h4-5,8-12,14,17H,2-3,6-7,13H2,1H3,(H,25,27)/b24-23-.
What are the key properties of 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 421.52 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23940913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).