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

C17H19N3O4S — CID 67946347

IUPAC(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(C2C(=O)N3[C@@H]2SC(C)(C)[C@]3(CO)C(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-16(2)17(8-21,15(23)24)20-13(22)11(14(20)25-16)12-18-9-6-4-5-7-10(9)19(12)3/h4-7,11,14,21H,8H2,1-3H3,(H,23,24)/t11?,14-,17+/m1/s1
InChIKeySQNXKTKXHRYTKM-BEOMQEAPSA-N
MW361.42 g/mol
LogP1.17
Rot. Bonds3

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

(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67946347) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67946347
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1c(C2C(=O)N3[C@@H]2SC(C)(C)[C@]3(CO)C(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-16(2)17(8-21,15(23)24)20-13(22)11(14(20)25-16)12-18-9-6-4-5-7-10(9)19(12)3/h4-7,11,14,21H,8H2,1-3H3,(H,23,24)/t11?,14-,17+/m1/s1
InChIKeySQNXKTKXHRYTKM-BEOMQEAPSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67946347) is (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1c(C2C(=O)N3[C@@H]2SC(C)(C)[C@]3(CO)C(=O)O)nc2ccccc21.
What is the InChIKey of (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SQNXKTKXHRYTKM-BEOMQEAPSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-16(2)17(8-21,15(23)24)20-13(22)11(14(20)25-16)12-18-9-6-4-5-7-10(9)19(12)3/h4-7,11,14,21H,8H2,1-3H3,(H,23,24)/t11?,14-,17+/m1/s1.
What are the key properties of (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(hydroxymethyl)-3,3-dimethyl-6-(1-methylbenzimidazol-2-yl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67946347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).