3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

C36H30N4O8S3 — CID 175610854

IUPAC3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COc3ccc(COc4ccc5nc(C6=NC(C(=O)O)CS6)sc5c4)cc3)C3(CC3)SC12
InChIInChI=1S/C36H30N4O8S3/c41-27(14-19-4-2-1-3-5-19)39-28-32(42)40-29(35(45)46)23(36(12-13-36)51-33(28)40)17-48-21-8-6-20(7-9-21)16-47-22-10-11-24-26(15-22)50-31(37-24)30-38-25(18-49-30)34(43)44/h1-11,15,25,28,33H,12-14,16-18H2,(H,39,41)(H,43,44)(H,45,46)
InChIKeySWBHUEPNDPYXDV-UHFFFAOYSA-N
MW742.86 g/mol
LogP4.71
Rot. Bonds12

About 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid

3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (PubChem CID 175610854) has the molecular formula C36H30N4O8S3 and a molecular weight of 742.86 g/mol. Its IUPAC name is 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
PubChem CID175610854
Molecular FormulaC36H30N4O8S3
Molecular Weight742.86 g/mol
Exact Mass742.12
IUPAC Name3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COc3ccc(COc4ccc5nc(C6=NC(C(=O)O)CS6)sc5c4)cc3)C3(CC3)SC12
InChIInChI=1S/C36H30N4O8S3/c41-27(14-19-4-2-1-3-5-19)39-28-32(42)40-29(35(45)46)23(36(12-13-36)51-33(28)40)17-48-21-8-6-20(7-9-21)16-47-22-10-11-24-26(15-22)50-31(37-24)30-38-25(18-49-30)34(43)44/h1-11,15,25,28,33H,12-14,16-18H2,(H,39,41)(H,43,44)(H,45,46)
InChIKeySWBHUEPNDPYXDV-UHFFFAOYSA-N
XLogP4.71
TPSA167.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid (CID 175610854) is 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(COc3ccc(COc4ccc5nc(C6=NC(C(=O)O)CS6)sc5c4)cc3)C3(CC3)SC12.
What is the InChIKey of 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is SWBHUEPNDPYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O8S3/c41-27(14-19-4-2-1-3-5-19)39-28-32(42)40-29(35(45)46)23(36(12-13-36)51-33(28)40)17-48-21-8-6-20(7-9-21)16-47-22-10-11-24-26(15-22)50-31(37-24)30-38-25(18-49-30)34(43)44/h1-11,15,25,28,33H,12-14,16-18H2,(H,39,41)(H,43,44)(H,45,46).
What are the key properties of 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid?
3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 742.86 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-carboxy-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]spiro[5-thia-1-azabicyclo[4.2.0]oct-2-ene-4,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 175610854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).