(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C10H13N5O3S2 — CID 67894444

IUPAC(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1nnnc1SC[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H13N5O3S2/c1-10(4-19-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)20-10/h6-7H,3-4H2,1-2H3,(H,17,18)/t6-,7+,10+/m1/s1
InChIKeyYQCWUZSLQSLYJN-FWWHASMVSA-N
MW315.38 g/mol
LogP-0.18
Rot. Bonds4

About (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67894444) has the molecular formula C10H13N5O3S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67894444
Molecular FormulaC10H13N5O3S2
Molecular Weight315.38 g/mol
Exact Mass315.05
IUPAC Name(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCn1nnnc1SC[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C10H13N5O3S2/c1-10(4-19-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)20-10/h6-7H,3-4H2,1-2H3,(H,17,18)/t6-,7+,10+/m1/s1
InChIKeyYQCWUZSLQSLYJN-FWWHASMVSA-N
XLogP-0.18
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67894444) is (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is Cn1nnnc1SC[C@]1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is YQCWUZSLQSLYJN-FWWHASMVSA-N. The full InChI is InChI=1S/C10H13N5O3S2/c1-10(4-19-9-11-12-13-14(9)2)7(8(17)18)15-5(16)3-6(15)20-10/h6-7H,3-4H2,1-2H3,(H,17,18)/t6-,7+,10+/m1/s1.
What are the key properties of (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 315.38 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67894444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).