CID 90127506

C15H14BClN2O4S2 — CID 90127506

IUPAC—
SMILES[B]OC(=O)C1C(CCl)=C(C)S[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C15H14BClN2O4S2/c1-7-9(6-17)12(15(22)23-16)19-13(21)11(14(19)25-7)18-10(20)5-8-3-2-4-24-8/h2-4,11-12,14H,5-6H2,1H3,(H,18,20)/t11-,12?,14-/m1/s1
InChIKeyOZEMSBZMINZELH-YXHCSQSYSA-N
MW396.69 g/mol
LogP1.20
Rot. Bonds5

About CID 90127506

CID 90127506 (PubChem CID 90127506) has the molecular formula C15H14BClN2O4S2 and a molecular weight of 396.69 g/mol.

Molecular Properties

Compound NameCID 90127506
PubChem CID90127506
Molecular FormulaC15H14BClN2O4S2
Molecular Weight396.69 g/mol
Exact Mass396.02
IUPAC Name—
SMILES[B]OC(=O)C1C(CCl)=C(C)S[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChIInChI=1S/C15H14BClN2O4S2/c1-7-9(6-17)12(15(22)23-16)19-13(21)11(14(19)25-7)18-10(20)5-8-3-2-4-24-8/h2-4,11-12,14H,5-6H2,1H3,(H,18,20)/t11-,12?,14-/m1/s1
InChIKeyOZEMSBZMINZELH-YXHCSQSYSA-N
XLogP1.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 54439714
tert-butyl (6R,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 69008378
[(5R)-3,3-dimethyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]-methoxyphosphinic acid
CID 88805499
2,2,2-trichloroethyl (5S)-3-(bromomethyl)-3-methyl-7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54443177
(6R)-3-(1,3-dioxolan-2-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70635937
(6S,7R)-3-imino-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 56633417
benzhydryl (6R,7R)-3-[acetyloxy(phenyl)methyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70617747
(6R)-3-benzoyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 70636277
(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
benzhydryl (6R,7R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70615773
(6R,7R)-3-(3-ethoxy-3-oxopropyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154426209
7-oxo-6-[(2-thiophen-2-ylacetyl)amino]-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22763568

Frequently Asked Questions

What is the IUPAC name of CID 90127506?
The IUPAC name of CID 90127506 (CID 90127506) is not available.
What is the SMILES notation for CID 90127506?
The canonical SMILES for CID 90127506 is [B]OC(=O)C1C(CCl)=C(C)S[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12.
What is the InChIKey of CID 90127506?
The InChIKey is OZEMSBZMINZELH-YXHCSQSYSA-N. The full InChI is InChI=1S/C15H14BClN2O4S2/c1-7-9(6-17)12(15(22)23-16)19-13(21)11(14(19)25-7)18-10(20)5-8-3-2-4-24-8/h2-4,11-12,14H,5-6H2,1H3,(H,18,20)/t11-,12?,14-/m1/s1.
What are the key properties of CID 90127506?
CID 90127506 has a molecular weight of 396.69 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90127506 is sourced from PubChem (CID 90127506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).