(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H12N6O4S2 — CID 154425251

IUPAC(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1S[C@@H]2C(NC=O)C(=O)N2C(C(=O)O)=C1Sc1nnnn1C
InChIInChI=1S/C11H12N6O4S2/c1-4-7(23-11-13-14-15-16(11)2)6(10(20)21)17-8(19)5(12-3-18)9(17)22-4/h3-5,9H,1-2H3,(H,12,18)(H,20,21)/t4?,5?,9-/m1/s1
InChIKeyDNXJAHFNPSYUBQ-PACJAATDSA-N
MW356.39 g/mol
LogP-0.98
Rot. Bonds5

About (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154425251) has the molecular formula C11H12N6O4S2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154425251
Molecular FormulaC11H12N6O4S2
Molecular Weight356.39 g/mol
Exact Mass356.04
IUPAC Name(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1S[C@@H]2C(NC=O)C(=O)N2C(C(=O)O)=C1Sc1nnnn1C
InChIInChI=1S/C11H12N6O4S2/c1-4-7(23-11-13-14-15-16(11)2)6(10(20)21)17-8(19)5(12-3-18)9(17)22-4/h3-5,9H,1-2H3,(H,12,18)(H,20,21)/t4?,5?,9-/m1/s1
InChIKeyDNXJAHFNPSYUBQ-PACJAATDSA-N
XLogP-0.98
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,7R)-7-[(2-cyanoacetyl)amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54463898
(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)-7-[(1-formamidocycloprop-2-yne-1-carbothioyl)amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54388356
(6R,7R)-7-[[2-[5-(aminomethyl)thiophen-2-yl]acetyl]amino]-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70565072
benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505396
(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(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,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-[[2-(4-formamido-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54209809
sodium (4S,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505182
sodium (4S,6S)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70505184
(6R,7R)-3-[[1-(cyclopropylmethyl)-2-oxopyrrolidin-3-ylidene]methyl]-7-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69467379

Frequently Asked Questions

What is the IUPAC name of (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154425251) is (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1S[C@@H]2C(NC=O)C(=O)N2C(C(=O)O)=C1Sc1nnnn1C.
What is the InChIKey of (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is DNXJAHFNPSYUBQ-PACJAATDSA-N. The full InChI is InChI=1S/C11H12N6O4S2/c1-4-7(23-11-13-14-15-16(11)2)6(10(20)21)17-8(19)5(12-3-18)9(17)22-4/h3-5,9H,1-2H3,(H,12,18)(H,20,21)/t4?,5?,9-/m1/s1.
What are the key properties of (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-formamido-4-methyl-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154425251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).