2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide

C13H11N5O6S2 — CID 91255841

IUPAC2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide
SMILESNc1nc(C(N=O)C(=O)NC23CC(=O)N2C2=C(CS3)C(O)OC2=O)cs1
InChIInChI=1S/C13H11N5O6S2/c14-12-15-5(3-25-12)7(17-23)9(20)16-13-1-6(19)18(13)8-4(2-26-13)10(21)24-11(8)22/h3,7,10,21H,1-2H2,(H2,14,15)(H,16,20)
InChIKeyYJLLCEMEKPXIFN-UHFFFAOYSA-N
MW397.39 g/mol
LogP-0.59
Rot. Bonds4

About 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide

2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide (PubChem CID 91255841) has the molecular formula C13H11N5O6S2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide
PubChem CID91255841
Molecular FormulaC13H11N5O6S2
Molecular Weight397.39 g/mol
Exact Mass397.02
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide
SMILESNc1nc(C(N=O)C(=O)NC23CC(=O)N2C2=C(CS3)C(O)OC2=O)cs1
InChIInChI=1S/C13H11N5O6S2/c14-12-15-5(3-25-12)7(17-23)9(20)16-13-1-6(19)18(13)8-4(2-26-13)10(21)24-11(8)22/h3,7,10,21H,1-2H2,(H2,14,15)(H,16,20)
InChIKeyYJLLCEMEKPXIFN-UHFFFAOYSA-N
XLogP-0.59
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.39
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)acetamide
CID 91245557
[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl] 5-oxooxolane-2-carboxylate
CID 57117343
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[1-[5-(hydroxymethyl)pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57313573
2-[[4-[[[amino-(pyrrolidin-3-ylamino)methylidene]amino]methyl]triazol-2-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 123663078
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22824394
1-bromo-3-methylbutan-2-one;4-propan-2-yl-1,3-thiazol-2-amine
CID 87581796
3-[[(2S)-2-amino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153367945
4-(1-aminoethyl)-1,3-thiazol-2-amine
CID 64545491
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-3-methoxyiminopropanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139635631
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70589764
sodium (2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88523739
(2S,5R,6R)-6-[[2-(2-amino-1,3-thiazol-4-yl)-3-(7-bicyclo[4.1.0]hept-3-enyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88523697

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide (CID 91255841) is 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide is Nc1nc(C(N=O)C(=O)NC23CC(=O)N2C2=C(CS3)C(O)OC2=O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide?
The InChIKey is YJLLCEMEKPXIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O6S2/c14-12-15-5(3-25-12)7(17-23)9(20)16-13-1-6(19)18(13)8-4(2-26-13)10(21)24-11(8)22/h3,7,10,21H,1-2H2,(H2,14,15)(H,16,20).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide?
2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide has a molecular weight of 397.39 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-N-(9-hydroxy-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-5-yl)-2-nitrosoacetamide is sourced from PubChem (CID 91255841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).