N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C18H15N3O2S3 — CID 7986741

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCSc1nc2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2s1
InChIInChI=1S/C18H15N3O2S3/c1-24-18-21-12-7-6-10(8-14(12)26-18)19-16(22)9-15-17(23)20-11-4-2-3-5-13(11)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeySHIOTTGUUYQAFV-OAHLLOKOSA-N
MW401.54 g/mol
LogP4.46
Rot. Bonds4

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 7986741) has the molecular formula C18H15N3O2S3 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID7986741
Molecular FormulaC18H15N3O2S3
Molecular Weight401.54 g/mol
Exact Mass401.03
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESCSc1nc2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2s1
InChIInChI=1S/C18H15N3O2S3/c1-24-18-21-12-7-6-10(8-14(12)26-18)19-16(22)9-15-17(23)20-11-4-2-3-5-13(11)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1
InChIKeySHIOTTGUUYQAFV-OAHLLOKOSA-N
XLogP4.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26262465
N-(3-chloro-4-methylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4116869
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(3-ethylphenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 51165804
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2960294
N-(3,5-dichlorophenyl)-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2936875
2,2-dimethyl-N-[3-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]phenyl]propanamide
CID 55532332
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9495359
N-(4-fluoro-3-nitrophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9212667
N-[2-(furan-2-yl)-3H-benzimidazol-5-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55945477
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1069348

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 7986741) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is CSc1nc2ccc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is SHIOTTGUUYQAFV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N3O2S3/c1-24-18-21-12-7-6-10(8-14(12)26-18)19-16(22)9-15-17(23)20-11-4-2-3-5-13(11)25-15/h2-8,15H,9H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1.
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 401.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 7986741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).