5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid

C18H17N5O9S3 — CID 57181818

IUPAC5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
SMILESCO[C@@]1(NC(=O)Cc2o[nH]c(=O)c2C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21
InChIInChI=1S/C18H17N5O9S3/c1-6-20-21-17(35-6)34-5-7-4-33-16-18(31-2,15(30)23(16)11(7)14(28)29)19-9(24)3-8-10(13(26)27)12(25)22-32-8/h16H,3-5H2,1-2H3,(H,19,24)(H,22,25)(H,26,27)(H,28,29)/t16-,18-/m0/s1
InChIKeyMVPDDHCJBVPBPG-WMZOPIPTSA-N
MW543.56 g/mol
LogP-0.13
Rot. Bonds9

About 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid

5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid (PubChem CID 57181818) has the molecular formula C18H17N5O9S3 and a molecular weight of 543.56 g/mol. Its IUPAC name is 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
PubChem CID57181818
Molecular FormulaC18H17N5O9S3
Molecular Weight543.56 g/mol
Exact Mass543.02
IUPAC Name5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
SMILESCO[C@@]1(NC(=O)Cc2o[nH]c(=O)c2C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21
InChIInChI=1S/C18H17N5O9S3/c1-6-20-21-17(35-6)34-5-7-4-33-16-18(31-2,15(30)23(16)11(7)14(28)29)19-9(24)3-8-10(13(26)27)12(25)22-32-8/h16H,3-5H2,1-2H3,(H,19,24)(H,22,25)(H,26,27)(H,28,29)/t16-,18-/m0/s1
InChIKeyMVPDDHCJBVPBPG-WMZOPIPTSA-N
XLogP-0.13
TPSA205.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[2-[[(6R,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
CID 70574009
(6R,7S)-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(3-oxo-1,2-oxazol-5-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70571144
(6R,7S)-7-methoxy-7-[[2-[5-(methylaminomethyl)thiophen-2-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 70595781
5-[2-[[(6R,7S)-3-(acetyloxymethyl)-2-carboxy-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid
CID 70572485
(7R)-7-[[2-[(5-ethyltetrazol-2-yl)methylsulfanyl]acetyl]amino]-7-methoxy-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 70632680
(6S,7S)-7-[[2-(4-cyano-3-oxo-1,2-oxazol-5-yl)acetyl]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 56999236
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(1,3-thiazol-2-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 141242706
(6S)-7-amino-7-tert-butyl-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 18594045
(6R)-3-(carbamoylsulfanylmethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88738216
(6S,7S)-7-methoxy-7-[2-(4-methoxycarbonyl-3-oxo-1,2-oxazol-5-yl)propanethioylamino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88767813
(6S,7S)-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methoxy-8-oxo-7-[(2-thiophen-2-ylsulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57010723
sodium (6R,7S)-7-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70581612

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid (CID 57181818) is 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid is CO[C@@]1(NC(=O)Cc2o[nH]c(=O)c2C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnc(C)s3)CS[C@H]21.
What is the InChIKey of 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?
The InChIKey is MVPDDHCJBVPBPG-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H17N5O9S3/c1-6-20-21-17(35-6)34-5-7-4-33-16-18(31-2,15(30)23(16)11(7)14(28)29)19-9(24)3-8-10(13(26)27)12(25)22-32-8/h16H,3-5H2,1-2H3,(H,19,24)(H,22,25)(H,26,27)(H,28,29)/t16-,18-/m0/s1.
What are the key properties of 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid?
5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid has a molecular weight of 543.56 g/mol, XLogP of -0.13, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(6S,7S)-2-carboxy-7-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethyl]-3-oxo-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 57181818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).