6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C20H18N4O3S — CID 2110128

IUPAC6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(C)o1
InChIInChI=1S/C20H18N4O3S/c1-3-8-21-20-24(22-10-15-6-4-13(2)27-15)17(12-28-20)14-5-7-18-16(9-14)23-19(25)11-26-18/h3-7,9-10,12H,1,8,11H2,2H3,(H,23,25)/b21-20-,22-10?
InChIKeyNGXAPRLZXPTZSH-YQVUYLOMSA-N
MW394.46 g/mol
LogP3.42
Rot. Bonds5

About 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2110128) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2110128
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(C)o1
InChIInChI=1S/C20H18N4O3S/c1-3-8-21-20-24(22-10-15-6-4-13(2)27-15)17(12-28-20)14-5-7-18-16(9-14)23-19(25)11-26-18/h3-7,9-10,12H,1,8,11H2,2H3,(H,23,25)/b21-20-,22-10?
InChIKeyNGXAPRLZXPTZSH-YQVUYLOMSA-N
XLogP3.42
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732790
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
4-[4-(difluoromethoxy)phenyl]-3-[(5-methylfuran-2-yl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2457113
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135736793
6-[3-[[(4R)-4-tert-butylcyclohexen-1-yl]amino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2339732
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23761990
6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2110128) is 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(C)o1.
What is the InChIKey of 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NGXAPRLZXPTZSH-YQVUYLOMSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-8-21-20-24(22-10-15-6-4-13(2)27-15)17(12-28-20)14-5-7-18-16(9-14)23-19(25)11-26-18/h3-7,9-10,12H,1,8,11H2,2H3,(H,23,25)/b21-20-,22-10?.
What are the key properties of 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 394.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2110128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).