methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C16H18Cl2N4O5S3 — CID 133210313

IUPACmethyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCC(C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H18Cl2N4O5S3/c1-4-12(22(30(3,25)26)9-5-6-10(17)11(18)7-9)14(24)19-15-20-21-16(29-15)28-8-13(23)27-2/h5-7,12H,4,8H2,1-3H3,(H,19,20,24)
InChIKeyPVHVIOVAVQYZOO-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.29
Rot. Bonds9

About methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133210313) has the molecular formula C16H18Cl2N4O5S3 and a molecular weight of 513.45 g/mol. Its IUPAC name is methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID133210313
Molecular FormulaC16H18Cl2N4O5S3
Molecular Weight513.45 g/mol
Exact Mass511.98
IUPAC Namemethyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCC(C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H18Cl2N4O5S3/c1-4-12(22(30(3,25)26)9-5-6-10(17)11(18)7-9)14(24)19-15-20-21-16(29-15)28-8-13(23)27-2/h5-7,12H,4,8H2,1-3H3,(H,19,20,24)
InChIKeyPVHVIOVAVQYZOO-UHFFFAOYSA-N
XLogP3.29
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219250
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100763442
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
methyl 2-[[5-[[(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100681116
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100563373
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133210313) is methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCC(C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is PVHVIOVAVQYZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O5S3/c1-4-12(22(30(3,25)26)9-5-6-10(17)11(18)7-9)14(24)19-15-20-21-16(29-15)28-8-13(23)27-2/h5-7,12H,4,8H2,1-3H3,(H,19,20,24).
What are the key properties of methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 513.45 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133210313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).