6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C20H24N4O2S — CID 3509844

IUPAC6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIInChI=1S/C20H24N4O2S/c1-2-3-10-21-20-24(23-15-6-4-5-7-15)17(13-27-20)14-8-9-18-16(11-14)22-19(25)12-26-18/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,25)/b21-20-
InChIKeyOBBFYFVKKMVSJX-MRCUWXFGSA-N
MW384.51 g/mol
LogP4.03
Rot. Bonds5

About 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 3509844) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID3509844
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIInChI=1S/C20H24N4O2S/c1-2-3-10-21-20-24(23-15-6-4-5-7-15)17(13-27-20)14-8-9-18-16(11-14)22-19(25)12-26-18/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,25)/b21-20-
InChIKeyOBBFYFVKKMVSJX-MRCUWXFGSA-N
XLogP4.03
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 3509844) is 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1.
What is the InChIKey of 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OBBFYFVKKMVSJX-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-3-10-21-20-24(23-15-6-4-5-7-15)17(13-27-20)14-8-9-18-16(11-14)22-19(25)12-26-18/h8-9,11,13H,2-7,10,12H2,1H3,(H,22,25)/b21-20-.
What are the key properties of 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 384.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-butylimino-3-(cyclopentylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 3509844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).