(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C14H18N4O8S2 — CID 56933428

IUPAC(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C14H18N4O8S2/c1-14(5-26-13(23)16-2-6-4-27-12(15)17-6)8(11(21)22)18-9(20)7(3-19)10(18)28(14,24)25/h4,7-8,10,19H,2-3,5H2,1H3,(H2,15,17)(H,16,23)(H,21,22)/t7-,8+,10-,14+/m1/s1
InChIKeyGZCQIYJTYDCXCG-FTIDKWBHSA-N
MW434.45 g/mol
LogP-1.63
Rot. Bonds6

About (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 56933428) has the molecular formula C14H18N4O8S2 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID56933428
Molecular FormulaC14H18N4O8S2
Molecular Weight434.45 g/mol
Exact Mass434.06
IUPAC Name(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O
InChIInChI=1S/C14H18N4O8S2/c1-14(5-26-13(23)16-2-6-4-27-12(15)17-6)8(11(21)22)18-9(20)7(3-19)10(18)28(14,24)25/h4,7-8,10,19H,2-3,5H2,1H3,(H2,15,17)(H,16,23)(H,21,22)/t7-,8+,10-,14+/m1/s1
InChIKeyGZCQIYJTYDCXCG-FTIDKWBHSA-N
XLogP-1.63
TPSA189.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,5R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90765365
(2S,5R)-6-[[4-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91451478
N-[(2-amino-1,3-thiazol-4-yl)methyl]acetamide
CID 110717958
2-(2-amino-1,3-thiazol-4-yl)-N-(2-methoxy-2-methylpropyl)acetamide
CID 104761336
2,2,2-trifluoroethyl N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamate
CID 47065587
1-[(2-amino-1,3-thiazol-4-yl)methyl]-3-cyclopentylurea
CID 110747812
2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798228
(2S,3R,6Z)-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-6-[[4-[(3,4-dihydroxyphenyl)methylcarbamoyl]-2-pyridinyl]methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70928238
4-(ethylaminomethyl)-1,3-thiazol-2-amine
CID 61325594
acetic acid;tris(4-ethyl-1,3-thiazol-2-amine)
CID 173153334
2-(2-amino-1,3-thiazol-4-yl)-N-[(4-ethylcyclohexyl)methyl]acetamide
CID 62799282
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 110718046

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 56933428) is (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@]1(COC(=O)NCc2csc(N)n2)[C@H](C(=O)O)N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.
What is the InChIKey of (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is GZCQIYJTYDCXCG-FTIDKWBHSA-N. The full InChI is InChI=1S/C14H18N4O8S2/c1-14(5-26-13(23)16-2-6-4-27-12(15)17-6)8(11(21)22)18-9(20)7(3-19)10(18)28(14,24)25/h4,7-8,10,19H,2-3,5H2,1H3,(H2,15,17)(H,16,23)(H,21,22)/t7-,8+,10-,14+/m1/s1.
What are the key properties of (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of -1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6R)-3-[(2-amino-1,3-thiazol-4-yl)methylcarbamoyloxymethyl]-6-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 56933428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).