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

C19H17N3O4S — CID 9147578

IUPAC2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESC[C@@H]1Oc2ccc(NC(=O)COCc3nc4ccccc4s3)cc2NC1=O
InChIInChI=1S/C19H17N3O4S/c1-11-19(24)22-14-8-12(6-7-15(14)26-11)20-17(23)9-25-10-18-21-13-4-2-3-5-16(13)27-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,22,24)/t11-/m0/s1
InChIKeyIDOXAQWGZXUOFY-NSHDSACASA-N
MW383.43 g/mol
LogP3.17
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (PubChem CID 9147578) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
PubChem CID9147578
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
SMILESC[C@@H]1Oc2ccc(NC(=O)COCc3nc4ccccc4s3)cc2NC1=O
InChIInChI=1S/C19H17N3O4S/c1-11-19(24)22-14-8-12(6-7-15(14)26-11)20-17(23)9-25-10-18-21-13-4-2-3-5-16(13)27-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,22,24)/t11-/m0/s1
InChIKeyIDOXAQWGZXUOFY-NSHDSACASA-N
XLogP3.17
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzothiazol-2-ylmethoxy)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 39969285
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]propanamide
CID 41208500
2-(1,3-benzothiazol-2-ylmethoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30395254
N-[3-[[2-(1,3-benzothiazol-2-ylmethoxy)acetyl]amino]-4-methylphenyl]propanamide
CID 46467466
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
2-(2-chlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145207
3-(1H-benzimidazol-2-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 46664947
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-(2-propan-2-ylphenoxy)acetamide
CID 9145489
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
(2R)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-phenoxy-2-phenylacetamide
CID 51955827
2-(2,4-dichlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145011
2-(1,3-benzothiazol-2-ylmethoxy)-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261212

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide (CID 9147578) is 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is C[C@@H]1Oc2ccc(NC(=O)COCc3nc4ccccc4s3)cc2NC1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
The InChIKey is IDOXAQWGZXUOFY-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-11-19(24)22-14-8-12(6-7-15(14)26-11)20-17(23)9-25-10-18-21-13-4-2-3-5-16(13)27-18/h2-8,11H,9-10H2,1H3,(H,20,23)(H,22,24)/t11-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide?
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide is sourced from PubChem (CID 9147578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).