3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H18N4O5S2 — CID 13175968

IUPAC3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)s1
InChIInChI=1S/C20H18N4O5S2/c1-10(25)22-20-21-8-13(31-20)12-9-30-18-15(17(27)24(18)16(12)19(28)29)23-14(26)7-11-5-3-2-4-6-11/h2-6,8,15,18H,7,9H2,1H3,(H,23,26)(H,28,29)(H,21,22,25)
InChIKeyBSLVFEDYPGECRF-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.54
Rot. Bonds6

About 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 13175968) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID13175968
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)s1
InChIInChI=1S/C20H18N4O5S2/c1-10(25)22-20-21-8-13(31-20)12-9-30-18-15(17(27)24(18)16(12)19(28)29)23-14(26)7-11-5-3-2-4-6-11/h2-6,8,15,18H,7,9H2,1H3,(H,23,26)(H,28,29)(H,21,22,25)
InChIKeyBSLVFEDYPGECRF-UHFFFAOYSA-N
XLogP1.54
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 13175968) is 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2)s1.
What is the InChIKey of 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BSLVFEDYPGECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-10(25)22-20-21-8-13(31-20)12-9-30-18-15(17(27)24(18)16(12)19(28)29)23-14(26)7-11-5-3-2-4-6-11/h2-6,8,15,18H,7,9H2,1H3,(H,23,26)(H,28,29)(H,21,22,25).
What are the key properties of 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 458.52 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-thiazol-5-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 13175968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).