(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H19N3O4S — CID 14480408

IUPAC(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)10(15(20)25-17)11(21)13-18-8-6-4-5-7-9(8)19(13)3/h4-7,10-12,15,21H,1-3H3,(H,23,24)/t10-,11+,12+,15-/m1/s1
InChIKeyNZKBCXIBVCQKDC-OXJKWZBOSA-N
MW361.42 g/mol
LogP1.37
Rot. Bonds3

About (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 14480408) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID14480408
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)10(15(20)25-17)11(21)13-18-8-6-4-5-7-9(8)19(13)3/h4-7,10-12,15,21H,1-3H3,(H,23,24)/t10-,11+,12+,15-/m1/s1
InChIKeyNZKBCXIBVCQKDC-OXJKWZBOSA-N
XLogP1.37
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[(S)-[1-(fluoromethyl)benzimidazol-2-yl]-hydroxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480369
(2S,5R,6R)-6-[(S)-hydroxy-[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14480361
potassium (2S,5R,6R)-6-[(S)-hydroxy-(3-methylbenzo[f]benzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23665476
potassium (2S,5R,6R)-6-[(S)-hydroxy-(1-phenylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23709973
(5R)-3,3-dimethyl-6-[(1-methylbenzimidazol-2-yl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70505776
(2S,5R,6S)-6-[(S)-hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577973
(2S,5R,6R)-6-[(1S)-2-(furan-2-yl)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70348141
(2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 14519268
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347816
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
3,3-dimethyl-7-oxo-6-(2-oxo-3-phenylpropyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158211812
(2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88732508

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 14480408) is (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1c([C@@H](O)[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)nc2ccccc21.
What is the InChIKey of (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is NZKBCXIBVCQKDC-OXJKWZBOSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)10(15(20)25-17)11(21)13-18-8-6-4-5-7-9(8)19(13)3/h4-7,10-12,15,21H,1-3H3,(H,23,24)/t10-,11+,12+,15-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[(S)-hydroxy-(1-methylbenzimidazol-2-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 14480408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).