(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C19H25N9O6S3 — CID 173411758

IUPAC(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCCCn1cnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC)c3nsc(N)n3)C(=O)N2C1
InChIInChI=1S/C19H25N9O6S3/c1-33-5-3-4-27-9-21-24-18(27)36-8-19(16(31)32)6-28-14(30)11(15(28)35-7-19)22-13(29)10(25-34-2)12-23-17(20)37-26-12/h9,11,15H,3-8H2,1-2H3,(H,22,29)(H,31,32)(H2,20,23,26)/t11?,15-,19?/m1/s1
InChIKeyXPECNCNFBDNFEL-MAJVRLLFSA-N
MW571.67 g/mol
LogP-0.64
Rot. Bonds12

About (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173411758) has the molecular formula C19H25N9O6S3 and a molecular weight of 571.67 g/mol. Its IUPAC name is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173411758
Molecular FormulaC19H25N9O6S3
Molecular Weight571.67 g/mol
Exact Mass571.11
IUPAC Name(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCOCCCn1cnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC)c3nsc(N)n3)C(=O)N2C1
InChIInChI=1S/C19H25N9O6S3/c1-33-5-3-4-27-9-21-24-18(27)36-8-19(16(31)32)6-28-14(30)11(15(28)35-7-19)22-13(29)10(25-34-2)12-23-17(20)37-26-12/h9,11,15H,3-8H2,1-2H3,(H,22,29)(H,31,32)(H2,20,23,26)/t11?,15-,19?/m1/s1
InChIKeyXPECNCNFBDNFEL-MAJVRLLFSA-N
XLogP-0.64
TPSA200.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173411758) is (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COCCCn1cnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOC)c3nsc(N)n3)C(=O)N2C1.
What is the InChIKey of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is XPECNCNFBDNFEL-MAJVRLLFSA-N. The full InChI is InChI=1S/C19H25N9O6S3/c1-33-5-3-4-27-9-21-24-18(27)36-8-19(16(31)32)6-28-14(30)11(15(28)35-7-19)22-13(29)10(25-34-2)12-23-17(20)37-26-12/h9,11,15H,3-8H2,1-2H3,(H,22,29)(H,31,32)(H2,20,23,26)/t11?,15-,19?/m1/s1.
What are the key properties of (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of -0.64, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173411758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).