(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N7O4S4 — CID 67687104

IUPAC(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncn[nH]4)CS[C@H]23)s1
InChIInChI=1S/C14H13N7O4S4/c1-5-18-20-14(28-5)27-3-7(22)17-8-10(23)21-9(12(24)25)6(2-26-11(8)21)29-13-15-4-16-19-13/h4,8,11H,2-3H2,1H3,(H,17,22)(H,24,25)(H,15,16,19)/t8-,11-/m1/s1
InChIKeyIJUPEIHSKGKBMC-LDYMZIIASA-N
MW471.57 g/mol
LogP0.55
Rot. Bonds7

About (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67687104) has the molecular formula C14H13N7O4S4 and a molecular weight of 471.57 g/mol. Its IUPAC name is (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67687104
Molecular FormulaC14H13N7O4S4
Molecular Weight471.57 g/mol
Exact Mass470.99
IUPAC Name(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncn[nH]4)CS[C@H]23)s1
InChIInChI=1S/C14H13N7O4S4/c1-5-18-20-14(28-5)27-3-7(22)17-8-10(23)21-9(12(24)25)6(2-26-11(8)21)29-13-15-4-16-19-13/h4,8,11H,2-3H2,1H3,(H,17,22)(H,24,25)(H,15,16,19)/t8-,11-/m1/s1
InChIKeyIJUPEIHSKGKBMC-LDYMZIIASA-N
XLogP0.55
TPSA154.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.57
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl (6S,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67687117
(6S,7R)-8-oxo-7-[[2-(1,2,5-thiadiazol-3-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57225354
8-oxo-7-[[2-(2-oxo-1,3-dithiol-4-yl)acetyl]amino]-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21426479
(6R,7R)-7-(butanoylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391834
(6R)-7-(1H-imidazol-2-ylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70508497
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54234435
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677880
(6R,7R)-7-[(5-carboxy-5-oxopentanoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10206428
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(2,2,2-trifluoroethylsulfonyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 151709705
7-[[2-[4-(chloromethyl)phenyl]-2-sulfoacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 21493885
(6S,7R)-7-[(3,5-dimethylbenzoyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51391822
(6S)-7-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56977058

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67687104) is (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncn[nH]4)CS[C@H]23)s1.
What is the InChIKey of (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IJUPEIHSKGKBMC-LDYMZIIASA-N. The full InChI is InChI=1S/C14H13N7O4S4/c1-5-18-20-14(28-5)27-3-7(22)17-8-10(23)21-9(12(24)25)6(2-26-11(8)21)29-13-15-4-16-19-13/h4,8,11H,2-3H2,1H3,(H,17,22)(H,24,25)(H,15,16,19)/t8-,11-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 471.57 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67687104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).