6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C21H19N5O2S — CID 2362807

IUPAC6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(=C)c1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-3-9-23-21-26(25-14(2)16-6-4-5-10-22-16)18(13-29-21)15-7-8-19-17(11-15)24-20(27)12-28-19/h3-8,10-11,13,25H,1-2,9,12H2,(H,24,27)/b23-21-
InChIKeyAGKVXZOPSAEGQE-LNVKXUELSA-N
MW405.48 g/mol
LogP3.24
Rot. Bonds6

About 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2362807) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2362807
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(=C)c1ccccn1
InChIInChI=1S/C21H19N5O2S/c1-3-9-23-21-26(25-14(2)16-6-4-5-10-22-16)18(13-29-21)15-7-8-19-17(11-15)24-20(27)12-28-19/h3-8,10-11,13,25H,1-2,9,12H2,(H,24,27)/b23-21-
InChIKeyAGKVXZOPSAEGQE-LNVKXUELSA-N
XLogP3.24
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2110128
6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2383910
6-[3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23877252
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135692934
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-(2,4-difluorophenyl)imino-3-prop-2-enyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23734261
6-(5-pyridin-2-yl-2H-triazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 10085761
6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551307
6-[2-(2-phenylethylimino)-3-(1H-pyrrol-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135736793

Frequently Asked Questions

What is the IUPAC name of 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2362807) is 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1NC(=C)c1ccccn1.
What is the InChIKey of 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AGKVXZOPSAEGQE-LNVKXUELSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-3-9-23-21-26(25-14(2)16-6-4-5-10-22-16)18(13-29-21)15-7-8-19-17(11-15)24-20(27)12-28-19/h3-8,10-11,13,25H,1-2,9,12H2,(H,24,27)/b23-21-.
What are the key properties of 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 405.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-prop-2-enylimino-3-(1-pyridin-2-ylethenylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2362807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).