3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C11H13ClN6O4S — CID 57148813

IUPAC3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(CCl)SC2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O
InChIInChI=1S/C11H13ClN6O4S/c1-11(3-12)7(10(21)22)18-8(20)6(9(18)23-11)14-5(19)2-17-4-13-15-16-17/h4,6-7,9H,2-3H2,1H3,(H,14,19)(H,21,22)
InChIKeyASHIWWZZTDKZIA-UHFFFAOYSA-N
MW360.78 g/mol
LogP-1.48
Rot. Bonds5

About 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57148813) has the molecular formula C11H13ClN6O4S and a molecular weight of 360.78 g/mol. Its IUPAC name is 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57148813
Molecular FormulaC11H13ClN6O4S
Molecular Weight360.78 g/mol
Exact Mass360.04
IUPAC Name3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(CCl)SC2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O
InChIInChI=1S/C11H13ClN6O4S/c1-11(3-12)7(10(21)22)18-8(20)6(9(18)23-11)14-5(19)2-17-4-13-15-16-17/h4,6-7,9H,2-3H2,1H3,(H,14,19)(H,21,22)
InChIKeyASHIWWZZTDKZIA-UHFFFAOYSA-N
XLogP-1.48
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trichloroethyl 3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15108179
2-methyl-2,3-methylene-6-[2-(1H-tetrazol-1-yl)acetamido]penam-3-carboxylic acid
CID 15582366
3-Methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 20339168
(5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54567128
(6S)-4-methyl-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 54571264
(2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56607729
3-(Bromomethyl)-3-(chloromethyl)-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56973795
(5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-2-(2,2,2-trichloroethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 68123604
2-(1-methyl-1H-tetrazol-5-yl)thiomethyl-2-methyl-6-[2-(1H-tetrazol-1-yl) acetamido]penam-3-carboxylic acid
CID 70590879
(2S,5R,6R)-3-hydroxy-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70599893
2,2,2-trichloroethyl (5R)-3,3-dimethyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 154283915
(2S,5R,6R)-6-[[2-(5-ethyltetrazol-1-yl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91864436

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57148813) is 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(CCl)SC2C(NC(=O)Cn3cnnn3)C(=O)N2C1C(=O)O.
What is the InChIKey of 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ASHIWWZZTDKZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O4S/c1-11(3-12)7(10(21)22)18-8(20)6(9(18)23-11)14-5(19)2-17-4-13-15-16-17/h4,6-7,9H,2-3H2,1H3,(H,14,19)(H,21,22).
What are the key properties of 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 360.78 g/mol, XLogP of -1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-methyl-7-oxo-6-[[2-(tetrazol-1-yl)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57148813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).