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

C12H17N3O4S2 — CID 12850310

IUPAC(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C3CSCN3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-12(2)7(11(18)19)15-9(17)6(10(15)21-12)14-8(16)5-3-20-4-13-5/h5-7,10,13H,3-4H2,1-2H3,(H,14,16)(H,18,19)/t5?,6-,7+,10-/m1/s1
InChIKeyZSJSQCSBYHFCBS-YNVXMBFESA-N
MW331.42 g/mol
LogP-0.72
Rot. Bonds3

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

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 12850310) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID12850310
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Name(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)C3CSCN3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C12H17N3O4S2/c1-12(2)7(11(18)19)15-9(17)6(10(15)21-12)14-8(16)5-3-20-4-13-5/h5-7,10,13H,3-4H2,1-2H3,(H,14,16)(H,18,19)/t5?,6-,7+,10-/m1/s1
InChIKeyZSJSQCSBYHFCBS-YNVXMBFESA-N
XLogP-0.72
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88828750
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687
disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21154574
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076
(2S,5R,6R)-3,3-dimethyl-6-[(2-naphthalen-1-ylacetyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797426
(2S,5R,6R)-6-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54533681
(2S,5R,6R)-6-[[(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 172866385
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54096485

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 12850310) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)C3CSCN3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZSJSQCSBYHFCBS-YNVXMBFESA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-12(2)7(11(18)19)15-9(17)6(10(15)21-12)14-8(16)5-3-20-4-13-5/h5-7,10,13H,3-4H2,1-2H3,(H,14,16)(H,18,19)/t5?,6-,7+,10-/m1/s1.
What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 331.42 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(1,3-thiazolidine-4-carbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 12850310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).