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

C18H13ClN2O2S — CID 1269153

IUPAC6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C18H13ClN2O2S/c1-21-15-8-12(4-7-16(15)23-9-17(21)22)14-10-24-18(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyCOOFHYHUMFRCIZ-UHFFFAOYSA-N
MW356.83 g/mol
LogP4.49
Rot. Bonds2

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

6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 1269153) has the molecular formula C18H13ClN2O2S and a molecular weight of 356.83 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID1269153
Molecular FormulaC18H13ClN2O2S
Molecular Weight356.83 g/mol
Exact Mass356.04
IUPAC Name6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc21
InChIInChI=1S/C18H13ClN2O2S/c1-21-15-8-12(4-7-16(15)23-9-17(21)22)14-10-24-18(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3
InChIKeyCOOFHYHUMFRCIZ-UHFFFAOYSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one (CID 1269153) is 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(-c3csc(-c4ccc(Cl)cc4)n3)cc21.
What is the InChIKey of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is COOFHYHUMFRCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2S/c1-21-15-8-12(4-7-16(15)23-9-17(21)22)14-10-24-18(20-14)11-2-5-13(19)6-3-11/h2-8,10H,9H2,1H3.
What are the key properties of 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one?
6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 356.83 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1269153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).