(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H17N3O3S2 — CID 88773951

IUPAC(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCCNC(=S)Nc2ccccc2)S[C@H]2CC(=O)N12
InChIInChI=1S/C16H17N3O3S2/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m0/s1
InChIKeyJTBUIKSJCCIATD-ZDUSSCGKSA-N
MW363.46 g/mol
LogP2.35
Rot. Bonds6

About (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 88773951) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID88773951
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCCNC(=S)Nc2ccccc2)S[C@H]2CC(=O)N12
InChIInChI=1S/C16H17N3O3S2/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m0/s1
InChIKeyJTBUIKSJCCIATD-ZDUSSCGKSA-N
XLogP2.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-7-oxo-3-[3-(phenylcarbamoylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154521081
(5S)-3-(4-aminobutyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22816248
(5R)-3-(2-benzoylsulfanylethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797043
3-(2-carbamoyloxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70610959
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
7-oxo-3-[2-(trifluoromethylsulfonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88797898
sodium (5S)-7-oxo-3-(phenylmethoxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70530082
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-(azetidin-3-yl)-3-phenylurea
CID 66185847
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylthiourea
CID 87154059

Frequently Asked Questions

What is the IUPAC name of (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 88773951) is (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=C(CCCNC(=S)Nc2ccccc2)S[C@H]2CC(=O)N12.
What is the InChIKey of (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JTBUIKSJCCIATD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c20-12-9-13-19(12)14(15(21)22)11(24-13)7-4-8-17-16(23)18-10-5-2-1-3-6-10/h1-3,5-6,13H,4,7-9H2,(H,21,22)(H2,17,18,23)/t13-/m0/s1.
What are the key properties of (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 363.46 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-oxo-3-[3-(phenylcarbamothioylamino)propyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 88773951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).