[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone

C17H18N2O2S2 — CID 97080977

IUPAC[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc([C@H]3CCCO3)s2)c2ccccc2S1
InChIInChI=1S/C17H18N2O2S2/c1-11-10-19(12-5-2-3-7-14(12)22-11)17(20)15-9-18-16(23-15)13-6-4-8-21-13/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3/t11-,13+/m0/s1
InChIKeyIZTKFIDZDBWFKU-WCQYABFASA-N
MW346.48 g/mol
LogP4.14
Rot. Bonds2

About [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone

[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone (PubChem CID 97080977) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
PubChem CID97080977
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Name[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cnc([C@H]3CCCO3)s2)c2ccccc2S1
InChIInChI=1S/C17H18N2O2S2/c1-11-10-19(12-5-2-3-7-14(12)22-11)17(20)15-9-18-16(23-15)13-6-4-8-21-13/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3/t11-,13+/m0/s1
InChIKeyIZTKFIDZDBWFKU-WCQYABFASA-N
XLogP4.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534113
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(3S,3aR,6aR)-2-[2-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469136
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529355
(3S,3aR,6aS)-2-[2-[(2S)-oxolan-2-yl]-1,3-thiazole-5-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 129469133
2-[2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]phenyl]acetic acid
CID 120522164
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]-2-phenylbutanoic acid
CID 120519095
2-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]acetic acid
CID 120513587
[(1S)-6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-[(2S)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone
CID 97079841
4-[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]benzoic acid
CID 120515303
5-[[[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110381

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone (CID 97080977) is [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone is C[C@H]1CN(C(=O)c2cnc([C@H]3CCCO3)s2)c2ccccc2S1.
What is the InChIKey of [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
The InChIKey is IZTKFIDZDBWFKU-WCQYABFASA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-11-10-19(12-5-2-3-7-14(12)22-11)17(20)15-9-18-16(23-15)13-6-4-8-21-13/h2-3,5,7,9,11,13H,4,6,8,10H2,1H3/t11-,13+/m0/s1.
What are the key properties of [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone?
[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone has a molecular weight of 346.48 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[2-[(2R)-oxolan-2-yl]-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 97080977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).