(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H19ClN4O4S3 — CID 100654352

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19ClN4O4S3/c1-5-25-15-19-18-14(26-15)17-13(21)9(2)20(27(4,22)23)10-6-7-12(24-3)11(16)8-10/h6-9H,5H2,1-4H3,(H,17,18,21)/t9-/m0/s1
InChIKeyHULBBCCNCDINTO-VIFPVBQESA-N
MW451.00 g/mol
LogP3.11
Rot. Bonds8

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100654352) has the molecular formula C15H19ClN4O4S3 and a molecular weight of 451.00 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100654352
Molecular FormulaC15H19ClN4O4S3
Molecular Weight451.00 g/mol
Exact Mass450.03
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19ClN4O4S3/c1-5-25-15-19-18-14(26-15)17-13(21)9(2)20(27(4,22)23)10-6-7-12(24-3)11(16)8-10/h6-9H,5H2,1-4H3,(H,17,18,21)/t9-/m0/s1
InChIKeyHULBBCCNCDINTO-VIFPVBQESA-N
XLogP3.11
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
(2R)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100561196
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 100545757
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100654352) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is HULBBCCNCDINTO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19ClN4O4S3/c1-5-25-15-19-18-14(26-15)17-13(21)9(2)20(27(4,22)23)10-6-7-12(24-3)11(16)8-10/h6-9H,5H2,1-4H3,(H,17,18,21)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 451.00 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100654352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).