(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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

C18H20N6O4S3 — CID 51388586

IUPAC(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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
SMILESCc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1
InChIInChI=1S/C18H20N6O4S3/c1-8-4-9(2)23(22-8)5-12(25)19-13-15(26)24-14(17(27)28)11(6-29-16(13)24)7-30-18-21-20-10(3)31-18/h4,13,16H,5-7H2,1-3H3,(H,19,25)(H,27,28)/t13-,16-/m1/s1
InChIKeyWAKDDRMSVXHWSO-CZUORRHYSA-N
MW480.60 g/mol
LogP1.19
Rot. Bonds7

About (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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

(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 (PubChem CID 51388586) has the molecular formula C18H20N6O4S3 and a molecular weight of 480.60 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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.

Molecular Properties

Compound Name(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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
PubChem CID51388586
Molecular FormulaC18H20N6O4S3
Molecular Weight480.60 g/mol
Exact Mass480.07
IUPAC Name(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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
SMILESCc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1
InChIInChI=1S/C18H20N6O4S3/c1-8-4-9(2)23(22-8)5-12(25)19-13-15(26)24-14(17(27)28)11(6-29-16(13)24)7-30-18-21-20-10(3)31-18/h4,13,16H,5-7H2,1-3H3,(H,19,25)(H,27,28)/t13-,16-/m1/s1
InChIKeyWAKDDRMSVXHWSO-CZUORRHYSA-N
XLogP1.19
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 with MolForge

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Launch Full Analysis

Related Compounds

sodium (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 23620088
(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
CID 162394266
CID 162394266
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51461577
(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
sodium;(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridinyl)acetyl]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;hydride
CID 173040680
(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,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
(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,7S)-7-[(2,6-difluorobenzoyl)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 51390739
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794686
(6R,7R)-7-[[2-(cyanomethylsulfonyl)acetyl]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 90672855

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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?
The IUPAC name of (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 51388586) is (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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.
What is the SMILES notation for (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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?
The canonical SMILES for (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 is Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CS[C@H]23)n1.
What is the InChIKey of (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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?
The InChIKey is WAKDDRMSVXHWSO-CZUORRHYSA-N. The full InChI is InChI=1S/C18H20N6O4S3/c1-8-4-9(2)23(22-8)5-12(25)19-13-15(26)24-14(17(27)28)11(6-29-16(13)24)7-30-18-21-20-10(3)31-18/h4,13,16H,5-7H2,1-3H3,(H,19,25)(H,27,28)/t13-,16-/m1/s1.
What are the key properties of (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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?
(6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 has a molecular weight of 480.60 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]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 is sourced from PubChem (CID 51388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).