(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid

C11H12N6O3S3 — CID 91534263

IUPAC(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C3(C)NSC1S[C@H]23
InChIInChI=1S/C11H12N6O3S3/c1-11-8(20)17-5(6(18)19)4(7(23-13-11)22-9(11)17)3-21-10-12-14-15-16(10)2/h7,9,13H,3H2,1-2H3,(H,18,19)/t7?,9-,11?/m0/s1
InChIKeyKJQGJOKDEFUQOM-DMGUCSGOSA-N
MW372.46 g/mol
LogP-0.11
Rot. Bonds4

About (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid

(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid (PubChem CID 91534263) has the molecular formula C11H12N6O3S3 and a molecular weight of 372.46 g/mol. Its IUPAC name is (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid.

Molecular Properties

Compound Name(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid
PubChem CID91534263
Molecular FormulaC11H12N6O3S3
Molecular Weight372.46 g/mol
Exact Mass372.01
IUPAC Name(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid
SMILESCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C3(C)NSC1S[C@H]23
InChIInChI=1S/C11H12N6O3S3/c1-11-8(20)17-5(6(18)19)4(7(23-13-11)22-9(11)17)3-21-10-12-14-15-16(10)2/h7,9,13H,3H2,1-2H3,(H,18,19)/t7?,9-,11?/m0/s1
InChIKeyKJQGJOKDEFUQOM-DMGUCSGOSA-N
XLogP-0.11
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21439015
(6R,7S)-7-(1-hydroxyethyl)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88662427
(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
(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,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]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 13017849
(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
(6S,7S)-7-[(2-ethylsulfanylacetyl)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 70540066
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)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56638566
(7R)-7-amino-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 170687553
(6R,7S)-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenyl-2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88778459

Frequently Asked Questions

What is the IUPAC name of (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid?
The IUPAC name of (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid (CID 91534263) is (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid.
What is the SMILES notation for (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid?
The canonical SMILES for (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C3(C)NSC1S[C@H]23.
What is the InChIKey of (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid?
The InChIKey is KJQGJOKDEFUQOM-DMGUCSGOSA-N. The full InChI is InChI=1S/C11H12N6O3S3/c1-11-8(20)17-5(6(18)19)4(7(23-13-11)22-9(11)17)3-21-10-12-14-15-16(10)2/h7,9,13H,3H2,1-2H3,(H,18,19)/t7?,9-,11?/m0/s1.
What are the key properties of (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid?
(8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid has a molecular weight of 372.46 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-methyl-10-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-oxo-5,7-dithia-1,4-diazatricyclo[4.2.2.03,8]dec-9-ene-9-carboxylic acid is sourced from PubChem (CID 91534263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).