CID 175826025

C10H12N4NaO3S — CID 175826025

IUPAC—
SMILESC[C@@]1(Cn2ccnn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.[Na]
InChIInChI=1S/C10H12N4O3S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/t7-,8+,10+;/m1./s1
InChIKeyFSGBHJUAOQVUFW-QVUDESDKSA-N
MW291.29 g/mol
LogP-0.59
Rot. Bonds3

About CID 175826025

CID 175826025 (PubChem CID 175826025) has the molecular formula C10H12N4NaO3S and a molecular weight of 291.29 g/mol.

Molecular Properties

Compound NameCID 175826025
PubChem CID175826025
Molecular FormulaC10H12N4NaO3S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name—
SMILESC[C@@]1(Cn2ccnn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.[Na]
InChIInChI=1S/C10H12N4O3S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/t7-,8+,10+;/m1./s1
InChIKeyFSGBHJUAOQVUFW-QVUDESDKSA-N
XLogP-0.59
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
benzhydryl 3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769706
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56624175
(4-methoxyphenyl)methyl (2S,3S,5R)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14769704
3-methyl-7-oxo-4-sulfanyl-3-(triazol-1-ylmethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 141440115
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 134265080
(3R,5R)-3-(acetyloxymethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22814937
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281
CID 59891332
CID 59891332
(2S,3S,5R)-3,5-dimethyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 155186069

Frequently Asked Questions

What is the IUPAC name of CID 175826025?
The IUPAC name of CID 175826025 (CID 175826025) is not available.
What is the SMILES notation for CID 175826025?
The canonical SMILES for CID 175826025 is C[C@@]1(Cn2ccnn2)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.[Na].
What is the InChIKey of CID 175826025?
The InChIKey is FSGBHJUAOQVUFW-QVUDESDKSA-N. The full InChI is InChI=1S/C10H12N4O3S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)18-10;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/t7-,8+,10+;/m1./s1.
What are the key properties of CID 175826025?
CID 175826025 has a molecular weight of 291.29 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175826025 is sourced from PubChem (CID 175826025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).