6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C23H24N4O3S — CID 23880747

IUPAC6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1C=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C(C)C
InChIInChI=1S/C23H24N4O3S/c1-4-29-20-8-6-5-7-17(20)12-24-27-19(14-31-23(27)25-15(2)3)16-9-10-21-18(11-16)26-22(28)13-30-21/h5-12,14-15H,4,13H2,1-3H3,(H,26,28)/b24-12?,25-23-
InChIKeySDQQHZBFDUWJJP-AXGQSJLKSA-N
MW436.54 g/mol
LogP4.14
Rot. Bonds6

About 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23880747) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23880747
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccccc1C=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C(C)C
InChIInChI=1S/C23H24N4O3S/c1-4-29-20-8-6-5-7-17(20)12-24-27-19(14-31-23(27)25-15(2)3)16-9-10-21-18(11-16)26-22(28)13-30-21/h5-12,14-15H,4,13H2,1-3H3,(H,26,28)/b24-12?,25-23-
InChIKeySDQQHZBFDUWJJP-AXGQSJLKSA-N
XLogP4.14
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23761990
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
6-[3-[(3,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839078
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814328
6-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791464
6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23797776
6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23764226
6-[3-[(E)-[4-chloro-2-(2,5-dichlorophenoxy)phenyl]methylideneamino]-2-[(4-fluorophenyl)methylimino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167881911
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
6-[3-[(5,7-dimethyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23877179

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23880747) is 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCOc1ccccc1C=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C(C)C.
What is the InChIKey of 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SDQQHZBFDUWJJP-AXGQSJLKSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-29-20-8-6-5-7-17(20)12-24-27-19(14-31-23(27)25-15(2)3)16-9-10-21-18(11-16)26-22(28)13-30-21/h5-12,14-15H,4,13H2,1-3H3,(H,26,28)/b24-12?,25-23-.
What are the key properties of 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 436.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23880747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).