3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

C15H12N2O3S — CID 135408468

IUPAC3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESCc1nc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)s1
InChIInChI=1S/C15H12N2O3S/c1-8-14(21-9(2)16-8)12(18)7-11-15(19)20-13-6-4-3-5-10(13)17-11/h3-7,18H,1-2H3/b12-7-
InChIKeyUSDOEGQDKZRSEB-GHXNOFRVSA-N
MW300.34 g/mol
LogP3.32
Rot. Bonds2

About 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one

3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (PubChem CID 135408468) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
PubChem CID135408468
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
SMILESCc1nc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)s1
InChIInChI=1S/C15H12N2O3S/c1-8-14(21-9(2)16-8)12(18)7-11-15(19)20-13-6-4-3-5-10(13)17-11/h3-7,18H,1-2H3/b12-7-
InChIKeyUSDOEGQDKZRSEB-GHXNOFRVSA-N
XLogP3.32
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-hydroxy-2-(5-methylfuran-2-yl)ethenyl]-1,4-benzoxazin-2-one
CID 135447246
3-[(Z)-2-hydroxy-2-thiophen-2-ylethenyl]-1,4-benzoxazin-2-one
CID 135408470
3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-1,4-benzoxazin-2-one
CID 135451187
3-(2-hydroxy-2-phenylethenyl)-6-methyl-1,4-benzoxazin-2-one
CID 705110
3-[(1Z)-2-hydroxyhexa-1,5-dienyl]-1,4-benzoxazin-2-one
CID 139202972
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135473951
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
6-chloro-3-[(Z)-2-hydroxy-2-(4-methoxyphenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135451186
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3911721
3-[(Z)-2-(2,4-dimethoxyphenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
CID 135637190
3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
CID 802681

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one (CID 135408468) is 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is Cc1nc(C)c(/C(O)=C/c2nc3ccccc3oc2=O)s1.
What is the InChIKey of 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
The InChIKey is USDOEGQDKZRSEB-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-8-14(21-9(2)16-8)12(18)7-11-15(19)20-13-6-4-3-5-10(13)17-11/h3-7,18H,1-2H3/b12-7-.
What are the key properties of 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one?
3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one has a molecular weight of 300.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one is sourced from PubChem (CID 135408468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).