2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide

C13H12N4O4S2 — CID 169435826

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
SMILESNc1nc(CC(=O)N[C@@H]2C(=O)N3C4=C(COC4=O)CS[C@@H]23)cs1
InChIInChI=1S/C13H12N4O4S2/c14-13-15-6(4-23-13)1-7(18)16-8-10(19)17-9-5(2-21-12(9)20)3-22-11(8)17/h4,8,11H,1-3H2,(H2,14,15)(H,16,18)/t8-,11+/m1/s1
InChIKeyIKAMYCBMFXYGRC-KCJUWKMLSA-N
MW352.40 g/mol
LogP-0.52
Rot. Bonds3

About 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide

2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide (PubChem CID 169435826) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
PubChem CID169435826
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
SMILESNc1nc(CC(=O)N[C@@H]2C(=O)N3C4=C(COC4=O)CS[C@@H]23)cs1
InChIInChI=1S/C13H12N4O4S2/c14-13-15-6(4-23-13)1-7(18)16-8-10(19)17-9-5(2-21-12(9)20)3-22-11(8)17/h4,8,11H,1-3H2,(H2,14,15)(H,16,18)/t8-,11+/m1/s1
InChIKeyIKAMYCBMFXYGRC-KCJUWKMLSA-N
XLogP-0.52
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide with MolForge

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Related Compounds

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-(tetrazol-1-yl)acetamide
CID 129010480
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776370
(6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(thiadiazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54282733
(6R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737879
benzhydryl 7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23358431
O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780373
(6S)-3-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54066278
(6S,7R)-3-chloro-7-[[2-(2-chloro-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54242035
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[5-(2-hydroxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22822981
O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780374
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54171050

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide (CID 169435826) is 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide is Nc1nc(CC(=O)N[C@@H]2C(=O)N3C4=C(COC4=O)CS[C@@H]23)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide?
The InChIKey is IKAMYCBMFXYGRC-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c14-13-15-6(4-23-13)1-7(18)16-8-10(19)17-9-5(2-21-12(9)20)3-22-11(8)17/h4,8,11H,1-3H2,(H2,14,15)(H,16,18)/t8-,11+/m1/s1.
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide has a molecular weight of 352.40 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide is sourced from PubChem (CID 169435826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).