N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C25H21N3O3S — CID 39059109

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC(=O)O2
InChIInChI=1S/C25H21N3O3S/c1-15-4-10-21-20(11-15)28(14-24(30)31-21)13-23(29)26-18-7-5-17(6-8-18)25-27-19-9-3-16(2)12-22(19)32-25/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyQDGFIOUUUSQBBL-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.94
Rot. Bonds4

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39059109) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39059109
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC(=O)O2
InChIInChI=1S/C25H21N3O3S/c1-15-4-10-21-20(11-15)28(14-24(30)31-21)13-23(29)26-18-7-5-17(6-8-18)25-27-19-9-3-16(2)12-22(19)32-25/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyQDGFIOUUUSQBBL-UHFFFAOYSA-N
XLogP4.94
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 40910461
2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 121051625
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39059109) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)N(CC(=O)Nc1ccc(-c3nc4ccc(C)cc4s3)cc1)CC(=O)O2.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QDGFIOUUUSQBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-15-4-10-21-20(11-15)28(14-24(30)31-21)13-23(29)26-18-7-5-17(6-8-18)25-27-19-9-3-16(2)12-22(19)32-25/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 443.53 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39059109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).