4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

C19H14Cl2N2O2S — CID 28695980

IUPAC4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)C(=O)CO3)cs1
InChIInChI=1S/C19H14Cl2N2O2S/c1-11-22-16(10-26-11)13-3-5-18-17(7-13)23(19(24)9-25-18)8-12-2-4-14(20)15(21)6-12/h2-7,10H,8-9H2,1H3
InChIKeyZDCPXJPGDBSZOK-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.35
Rot. Bonds3

About 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one

4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (PubChem CID 28695980) has the molecular formula C19H14Cl2N2O2S and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
PubChem CID28695980
Molecular FormulaC19H14Cl2N2O2S
Molecular Weight405.31 g/mol
Exact Mass404.02
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
SMILESCc1nc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)C(=O)CO3)cs1
InChIInChI=1S/C19H14Cl2N2O2S/c1-11-22-16(10-26-11)13-3-5-18-17(7-13)23(19(24)9-25-18)8-12-2-4-14(20)15(21)6-12/h2-7,10H,8-9H2,1H3
InChIKeyZDCPXJPGDBSZOK-UHFFFAOYSA-N
XLogP5.35
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
6-(2-methyl-1,3-thiazol-4-yl)-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28696082
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696030
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
4-[2-(4-methylphenoxy)ethyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696013
4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696023
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
4-[4-(3-methylphenoxy)butyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696025

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one (CID 28695980) is 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is Cc1nc(-c2ccc3c(c2)N(Cc2ccc(Cl)c(Cl)c2)C(=O)CO3)cs1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
The InChIKey is ZDCPXJPGDBSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O2S/c1-11-22-16(10-26-11)13-3-5-18-17(7-13)23(19(24)9-25-18)8-12-2-4-14(20)15(21)6-12/h2-7,10H,8-9H2,1H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one?
4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one has a molecular weight of 405.31 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28695980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).