CID 90143885

C17H16BN3O5S2 — CID 90143885

IUPAC—
SMILES[B]OC(=O)C1=C(CSc2ccncc2)CS[C@@H]2[C@H](NC(=O)OCC=C)C(=O)N12
InChIInChI=1S/C17H16BN3O5S2/c1-2-7-25-17(24)20-12-14(22)21-13(16(23)26-18)10(9-28-15(12)21)8-27-11-3-5-19-6-4-11/h2-6,12,15H,1,7-9H2,(H,20,24)/t12-,15-/m1/s1
InChIKeyJZYCFIHUEWBJEH-IUODEOHRSA-N
MW417.28 g/mol
LogP1.25
Rot. Bonds7

About CID 90143885

CID 90143885 (PubChem CID 90143885) has the molecular formula C17H16BN3O5S2 and a molecular weight of 417.28 g/mol.

Molecular Properties

Compound NameCID 90143885
PubChem CID90143885
Molecular FormulaC17H16BN3O5S2
Molecular Weight417.28 g/mol
Exact Mass417.06
IUPAC Name—
SMILES[B]OC(=O)C1=C(CSc2ccncc2)CS[C@@H]2[C@H](NC(=O)OCC=C)C(=O)N12
InChIInChI=1S/C17H16BN3O5S2/c1-2-7-25-17(24)20-12-14(22)21-13(16(23)26-18)10(9-28-15(12)21)8-27-11-3-5-19-6-4-11/h2-6,12,15H,1,7-9H2,(H,20,24)/t12-,15-/m1/s1
InChIKeyJZYCFIHUEWBJEH-IUODEOHRSA-N
XLogP1.25
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[(6R,7R)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90143887
benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11363639
sodium (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 71315606
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23684977
(6R,7R)-3-formyl-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170454769
7-methyl-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 58869048
(7R)-8-oxo-3-(phenylsulfanylmethyl)-7-[(2-pyridin-3-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 169116427
prop-2-enyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15742493
prop-2-enyl N-[(6R,7S)-2-[1-[(2,4-dimethoxyphenyl)methyl]tetrazol-5-yl]-8-oxo-3-(pyridin-4-ylsulfanylmethyl)-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
CID 90143863
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-phenylphenyl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10601957
7-acetamido-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69010448
(6R)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-3-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88789696

Frequently Asked Questions

What is the IUPAC name of CID 90143885?
The IUPAC name of CID 90143885 (CID 90143885) is not available.
What is the SMILES notation for CID 90143885?
The canonical SMILES for CID 90143885 is [B]OC(=O)C1=C(CSc2ccncc2)CS[C@@H]2[C@H](NC(=O)OCC=C)C(=O)N12.
What is the InChIKey of CID 90143885?
The InChIKey is JZYCFIHUEWBJEH-IUODEOHRSA-N. The full InChI is InChI=1S/C17H16BN3O5S2/c1-2-7-25-17(24)20-12-14(22)21-13(16(23)26-18)10(9-28-15(12)21)8-27-11-3-5-19-6-4-11/h2-6,12,15H,1,7-9H2,(H,20,24)/t12-,15-/m1/s1.
What are the key properties of CID 90143885?
CID 90143885 has a molecular weight of 417.28 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90143885 is sourced from PubChem (CID 90143885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).