6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H21N5O2S — CID 135736793

IUPAC6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\CCc4ccccc4)n3N=Cc3ccc[nH]3)cc2N1
InChIInChI=1S/C24H21N5O2S/c30-23-15-31-22-9-8-18(13-20(22)28-23)21-16-32-24(26-12-10-17-5-2-1-3-6-17)29(21)27-14-19-7-4-11-25-19/h1-9,11,13-14,16,25H,10,12,15H2,(H,28,30)/b26-24-,27-14?
InChIKeyCHAFWOHAZSVKOF-DKWVWRBDSA-N
MW443.53 g/mol
LogP3.90
Rot. Bonds6

About 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135736793) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135736793
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\CCc4ccccc4)n3N=Cc3ccc[nH]3)cc2N1
InChIInChI=1S/C24H21N5O2S/c30-23-15-31-22-9-8-18(13-20(22)28-23)21-16-32-24(26-12-10-17-5-2-1-3-6-17)29(21)27-14-19-7-4-11-25-19/h1-9,11,13-14,16,25H,10,12,15H2,(H,28,30)/b26-24-,27-14?
InChIKeyCHAFWOHAZSVKOF-DKWVWRBDSA-N
XLogP3.90
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2110128
6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23761990
6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135692934
6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23880747
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135736793) is 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\CCc4ccccc4)n3N=Cc3ccc[nH]3)cc2N1.
What is the InChIKey of 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CHAFWOHAZSVKOF-DKWVWRBDSA-N. The full InChI is InChI=1S/C24H21N5O2S/c30-23-15-31-22-9-8-18(13-20(22)28-23)21-16-32-24(26-12-10-17-5-2-1-3-6-17)29(21)27-14-19-7-4-11-25-19/h1-9,11,13-14,16,25H,10,12,15H2,(H,28,30)/b26-24-,27-14?.
What are the key properties of 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 443.53 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135736793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).