ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H11IN4O5S2 — CID 38905830

IUPACethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2I)s1
InChIInChI=1S/C13H11IN4O5S2/c1-2-23-10(19)6-24-13-17-16-12(25-13)15-11(20)8-5-7(18(21)22)3-4-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,20)
InChIKeyPBHNOTPXOZYTOY-UHFFFAOYSA-N
MW494.29 g/mol
LogP2.96
Rot. Bonds7

About ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 38905830) has the molecular formula C13H11IN4O5S2 and a molecular weight of 494.29 g/mol. Its IUPAC name is ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID38905830
Molecular FormulaC13H11IN4O5S2
Molecular Weight494.29 g/mol
Exact Mass493.92
IUPAC Nameethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2I)s1
InChIInChI=1S/C13H11IN4O5S2/c1-2-23-10(19)6-24-13-17-16-12(25-13)15-11(20)8-5-7(18(21)22)3-4-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,20)
InChIKeyPBHNOTPXOZYTOY-UHFFFAOYSA-N
XLogP2.96
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176156
ethyl 2-[[5-[[2-(4-methylphenyl)quinoline-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 29176284
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085
ethyl 2-[[5-[(3,5-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176118
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 2169611
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
ethyl 2-[[5-[(5-bromopyridine-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 42993207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 38905830) is ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2I)s1.
What is the InChIKey of ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PBHNOTPXOZYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN4O5S2/c1-2-23-10(19)6-24-13-17-16-12(25-13)15-11(20)8-5-7(18(21)22)3-4-9(8)14/h3-5H,2,6H2,1H3,(H,15,16,20).
What are the key properties of ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 494.29 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(2-iodo-5-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 38905830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).