(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone

C12H13N3O2S2 — CID 65349015

IUPAC(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESNc1nc2ccc(C(=O)N3CCS(=O)CC3)cc2s1
InChIInChI=1S/C12H13N3O2S2/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-19(17)6-4-15/h1-2,7H,3-6H2,(H2,13,14)
InChIKeyIKIGUTCMHVTSJW-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.08
Rot. Bonds1

About (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone

(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 65349015) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
PubChem CID65349015
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone
SMILESNc1nc2ccc(C(=O)N3CCS(=O)CC3)cc2s1
InChIInChI=1S/C12H13N3O2S2/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-19(17)6-4-15/h1-2,7H,3-6H2,(H2,13,14)
InChIKeyIKIGUTCMHVTSJW-UHFFFAOYSA-N
XLogP1.08
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-1,3-benzothiazol-6-yl)-(4-methylpiperazin-1-yl)methanone;dihydrochloride
CID 75366132
(2-amino-1,3-benzothiazol-6-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 65349242
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
4-(2-amino-1,3-benzothiazole-6-carbonyl)piperazin-2-one
CID 60636409
(2-amino-1,3-benzothiazol-6-yl)-(4-propylpiperazin-1-yl)methanone
CID 60656782
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
1-(2-amino-1,3-benzothiazole-6-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65349267
(2-amino-1,3-benzothiazol-6-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107217968
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298
(4-amino-3-hydroxyphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 107074951
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 110451323
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpiperidin-1-yl)methanone
CID 43831279

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 65349015) is (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone is Nc1nc2ccc(C(=O)N3CCS(=O)CC3)cc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is IKIGUTCMHVTSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c13-12-14-9-2-1-8(7-10(9)18-12)11(16)15-3-5-19(17)6-4-15/h1-2,7H,3-6H2,(H2,13,14).
What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone?
(2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 295.39 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-6-yl)-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 65349015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).