methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C12H10IN3O3S2 — CID 100733928

IUPACmethyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C12H10IN3O3S2/c1-19-9(17)6-20-12-16-15-11(21-12)14-10(18)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,14,15,18)
InChIKeyHECBVQZALDMNFZ-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.66
Rot. Bonds5

About methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100733928) has the molecular formula C12H10IN3O3S2 and a molecular weight of 435.27 g/mol. Its IUPAC name is methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100733928
Molecular FormulaC12H10IN3O3S2
Molecular Weight435.27 g/mol
Exact Mass434.92
IUPAC Namemethyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(I)cc2)s1
InChIInChI=1S/C12H10IN3O3S2/c1-19-9(17)6-20-12-16-15-11(21-12)14-10(18)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,14,15,18)
InChIKeyHECBVQZALDMNFZ-UHFFFAOYSA-N
XLogP2.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
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-methoxybenzamide
CID 735257
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
ethyl 2-[[5-[(2,3-dimethylquinoxaline-6-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 55386656
4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100531277
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5187790
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7587522
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100733928) is methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)c2ccc(I)cc2)s1.
What is the InChIKey of methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is HECBVQZALDMNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O3S2/c1-19-9(17)6-20-12-16-15-11(21-12)14-10(18)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3,(H,14,15,18).
What are the key properties of methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 435.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100733928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).