(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H13N9O5S3 — CID 90888699

IUPAC(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nnc(N)s4)CC[C@H]23)ns1
InChIInChI=1S/C14H13N9O5S3/c15-12-18-8(22-31-12)6(21-28)9(24)17-5-3-1-2-4(29-14-20-19-13(16)30-14)7(11(26)27)23(3)10(5)25/h3,5-6H,1-2H2,(H2,16,19)(H,17,24)(H,26,27)(H2,15,18,22)/t3-,5+,6?/m1/s1
InChIKeyVZVGMBWLEGMEMQ-JAZXRBBWSA-N
MW483.52 g/mol
LogP-0.06
Rot. Bonds7

About (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90888699) has the molecular formula C14H13N9O5S3 and a molecular weight of 483.52 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID90888699
Molecular FormulaC14H13N9O5S3
Molecular Weight483.52 g/mol
Exact Mass483.02
IUPAC Name(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nnc(N)s4)CC[C@H]23)ns1
InChIInChI=1S/C14H13N9O5S3/c15-12-18-8(22-31-12)6(21-28)9(24)17-5-3-1-2-4(29-14-20-19-13(16)30-14)7(11(26)27)23(3)10(5)25/h3,5-6H,1-2H2,(H2,16,19)(H,17,24)(H,26,27)(H2,15,18,22)/t3-,5+,6?/m1/s1
InChIKeyVZVGMBWLEGMEMQ-JAZXRBBWSA-N
XLogP-0.06
TPSA219.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91470597
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[(5-methyl-1,2,4-thiadiazol-3-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90757336
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91253431
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87520925
(7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[(2Z)-2-[2-amino-5-(trifluoromethyl)-1,3-thiazol-4-yl]-2-hydroxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172953470
(6R,7S)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10026543
benzhydryl (6R,7S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-trityloxyiminoacetyl]amino]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 91282834
(7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[(6-amino-5-fluoro-3-pyridinyl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91494159
(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-benzothiazol-2-ylsulfanyl)-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136508945
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91407156
(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136508961
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75245941

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90888699) is (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4nnc(N)s4)CC[C@H]23)ns1.
What is the InChIKey of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VZVGMBWLEGMEMQ-JAZXRBBWSA-N. The full InChI is InChI=1S/C14H13N9O5S3/c15-12-18-8(22-31-12)6(21-28)9(24)17-5-3-1-2-4(29-14-20-19-13(16)30-14)7(11(26)27)23(3)10(5)25/h3,5-6H,1-2H2,(H2,16,19)(H,17,24)(H,26,27)(H2,15,18,22)/t3-,5+,6?/m1/s1.
What are the key properties of (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of -0.06, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90888699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).