2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H16Cl2N4O3S3 — CID 133261820

IUPAC2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)C(C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H16Cl2N4O3S3/c1-4-7-25-15-20-19-14(26-15)18-13(22)9(2)21(27(3,23)24)10-5-6-11(16)12(17)8-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,19,22)
InChIKeyGRUBUNCRLCAWRX-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.92
Rot. Bonds8

About 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 133261820) has the molecular formula C15H16Cl2N4O3S3 and a molecular weight of 467.43 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID133261820
Molecular FormulaC15H16Cl2N4O3S3
Molecular Weight467.43 g/mol
Exact Mass465.98
IUPAC Name2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)C(C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H16Cl2N4O3S3/c1-4-7-25-15-20-19-14(26-15)18-13(22)9(2)21(27(3,23)24)10-5-6-11(16)12(17)8-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,19,22)
InChIKeyGRUBUNCRLCAWRX-UHFFFAOYSA-N
XLogP3.92
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219250
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100654352
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210018
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133210380
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 133261820) is 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)C(C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is GRUBUNCRLCAWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O3S3/c1-4-7-25-15-20-19-14(26-15)18-13(22)9(2)21(27(3,23)24)10-5-6-11(16)12(17)8-10/h4-6,8-9H,1,7H2,2-3H3,(H,18,19,22).
What are the key properties of 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 467.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 133261820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).