CID 70584925

C15H13N5NaO4S3 — CID 70584925

IUPAC—
SMILESNc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.[Na]
InChIInChI=1S/C15H13N5O4S3.Na/c16-15-19-18-11(27-15)7-5-26-13-9(12(22)20(13)10(7)14(23)24)17-8(21)4-6-2-1-3-25-6;/h1-3,9,13H,4-5H2,(H2,16,19)(H,17,21)(H,23,24);/t9?,13-;/m1./s1
InChIKeyNMHWOIPRRPQRII-SXMPBOCKSA-N
MW446.49 g/mol
LogP0.24
Rot. Bonds5

About CID 70584925

CID 70584925 (PubChem CID 70584925) has the molecular formula C15H13N5NaO4S3 and a molecular weight of 446.49 g/mol.

Molecular Properties

Compound NameCID 70584925
PubChem CID70584925
Molecular FormulaC15H13N5NaO4S3
Molecular Weight446.49 g/mol
Exact Mass446.00
IUPAC Name—
SMILESNc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.[Na]
InChIInChI=1S/C15H13N5O4S3.Na/c16-15-19-18-11(27-15)7-5-26-13-9(12(22)20(13)10(7)14(23)24)17-8(21)4-6-2-1-3-25-6;/h1-3,9,13H,4-5H2,(H2,16,19)(H,17,21)(H,23,24);/t9?,13-;/m1./s1
InChIKeyNMHWOIPRRPQRII-SXMPBOCKSA-N
XLogP0.24
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze CID 70584925 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

(6R)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70581498
(6S)-3-[5-(benzylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54315617
(6S)-3-fluoro-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54380892
(6R,7R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylic acid
CID 22873249
(6R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70511700
(6R)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70503553
(6S)-3-bromo-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54084476
(6S,7S)-3-(carbamoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524612
benzhydryl (6R)-8-oxo-3-(5-phenyl-1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70581734
(6R)-3-(fluoromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70533516
(6R,7R)-8-oxo-3-(1,3,4-thiadiazol-2-yl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
CID 139780275
benzhydryl (6S)-3-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54165149

Frequently Asked Questions

What is the IUPAC name of CID 70584925?
The IUPAC name of CID 70584925 (CID 70584925) is not available.
What is the SMILES notation for CID 70584925?
The canonical SMILES for CID 70584925 is Nc1nnc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4cccs4)[C@H]3SC2)s1.[Na].
What is the InChIKey of CID 70584925?
The InChIKey is NMHWOIPRRPQRII-SXMPBOCKSA-N. The full InChI is InChI=1S/C15H13N5O4S3.Na/c16-15-19-18-11(27-15)7-5-26-13-9(12(22)20(13)10(7)14(23)24)17-8(21)4-6-2-1-3-25-6;/h1-3,9,13H,4-5H2,(H2,16,19)(H,17,21)(H,23,24);/t9?,13-;/m1./s1.
What are the key properties of CID 70584925?
CID 70584925 has a molecular weight of 446.49 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70584925 is sourced from PubChem (CID 70584925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).