3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C16H17N5O4S2 — CID 23199823

IUPAC3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(-n2nnnc2SCC2(C)SC3CC(=O)N3C2C(=O)O)cc1
InChIInChI=1S/C16H17N5O4S2/c1-16(13(14(23)24)20-11(22)7-12(20)27-16)8-26-15-17-18-19-21(15)9-3-5-10(25-2)6-4-9/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)
InChIKeyVSRSXIXXAPIDJA-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.28
Rot. Bonds6

About 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 23199823) has the molecular formula C16H17N5O4S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID23199823
Molecular FormulaC16H17N5O4S2
Molecular Weight407.48 g/mol
Exact Mass407.07
IUPAC Name3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(-n2nnnc2SCC2(C)SC3CC(=O)N3C2C(=O)O)cc1
InChIInChI=1S/C16H17N5O4S2/c1-16(13(14(23)24)20-11(22)7-12(20)27-16)8-26-15-17-18-19-21(15)9-3-5-10(25-2)6-4-9/h3-6,12-13H,7-8H2,1-2H3,(H,23,24)
InChIKeyVSRSXIXXAPIDJA-UHFFFAOYSA-N
XLogP1.28
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(4-nitrophenyl)methyl (2S,3R,5R)-3-[[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14520131
(2S,3S,5S)-3-[(4-carboxytriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 56624175
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 713698
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 2389910
(2R,3S,5S)-3-methyl-7-oxo-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70374910
sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697911
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2696351
N-(benzylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617756
1-(4-methoxyphenyl)-5-(2-phenylethylsulfanyl)tetrazole
CID 112780708
2-[1-(4-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1455233
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 23199823) is 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(-n2nnnc2SCC2(C)SC3CC(=O)N3C2C(=O)O)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VSRSXIXXAPIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S2/c1-16(13(14(23)24)20-11(22)7-12(20)27-16)8-26-15-17-18-19-21(15)9-3-5-10(25-2)6-4-9/h3-6,12-13H,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 407.48 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 23199823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).