(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H9N5O4S2 — CID 56638566

IUPAC(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=O)[C@@H]2SC1
InChIInChI=1S/C10H9N5O4S2/c1-14-10(11-12-13-14)21-3-4-2-20-8-6(16)7(17)15(8)5(4)9(18)19/h8H,2-3H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyHZCFWYXVHQLHHH-QMMMGPOBSA-N
MW327.35 g/mol
LogP-0.87
Rot. Bonds4

About (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56638566) has the molecular formula C10H9N5O4S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56638566
Molecular FormulaC10H9N5O4S2
Molecular Weight327.35 g/mol
Exact Mass327.01
IUPAC Name(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=O)[C@@H]2SC1
InChIInChI=1S/C10H9N5O4S2/c1-14-10(11-12-13-14)21-3-4-2-20-8-6(16)7(17)15(8)5(4)9(18)19/h8H,2-3H2,1H3,(H,18,19)/t8-/m0/s1
InChIKeyHZCFWYXVHQLHHH-QMMMGPOBSA-N
XLogP-0.87
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
(6R,7R)-7-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70587172
(6S)-7-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22795250
(6R,7R)-7-acetamido-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12849600
(6S,7R)-7-[acetyl(bromo)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88743066
8-amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2,6,8,8a-tetrahydropyrrolo[2,1-b][1,3]thiazine-4-carboxylic acid
CID 70553081
(6S)-7-[(4-bromo-3-oxobutanoyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22809128
(6R,7S)-7-[(2-bromoacetyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13017845
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22814242
sodium;hydride;(6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173000812
(7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118410309
(6S,7S)-7-[(4-bromo-3-oxobutanoyl)amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56975691

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56638566) is (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(=O)[C@@H]2SC1.
What is the InChIKey of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HZCFWYXVHQLHHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9N5O4S2/c1-14-10(11-12-13-14)21-3-4-2-20-8-6(16)7(17)15(8)5(4)9(18)19/h8H,2-3H2,1H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.35 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56638566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).