(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H19Cl2N3O4S — CID 54562852

IUPAC(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1onc(-c2ccc(Cl)c(Cl)c2)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H19Cl2N3O4S/c1-8-12(13(23-28-8)9-5-6-10(20)11(21)7-9)22-19(4)16(27)24-14(15(25)26)18(2,3)29-17(19)24/h5-7,14,17,22H,1-4H3,(H,25,26)/t14-,17+,19?/m0/s1
InChIKeyZRTHOHAQMJDXEX-WATMCTIVSA-N
MW456.35 g/mol
LogP4.27
Rot. Bonds4

About (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54562852) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID54562852
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC Name(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCc1onc(-c2ccc(Cl)c(Cl)c2)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H19Cl2N3O4S/c1-8-12(13(23-28-8)9-5-6-10(20)11(21)7-9)22-19(4)16(27)24-14(15(25)26)18(2,3)29-17(19)24/h5-7,14,17,22H,1-4H3,(H,25,26)/t14-,17+,19?/m0/s1
InChIKeyZRTHOHAQMJDXEX-WATMCTIVSA-N
XLogP4.27
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54562852) is (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cc1onc(-c2ccc(Cl)c(Cl)c2)c1NC1(C)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is ZRTHOHAQMJDXEX-WATMCTIVSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c1-8-12(13(23-28-8)9-5-6-10(20)11(21)7-9)22-19(4)16(27)24-14(15(25)26)18(2,3)29-17(19)24/h5-7,14,17,22H,1-4H3,(H,25,26)/t14-,17+,19?/m0/s1.
What are the key properties of (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 456.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-[[3-(3,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54562852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).