methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate

C14H14ClN3O3S2 — CID 7163757

IUPACmethyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O3S2/c1-8(22-7-11(19)21-2)12(20)16-14-18-17-13(23-14)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,18,20)/t8-/m0/s1
InChIKeyJZTZDJBCIANAQI-QMMMGPOBSA-N
MW371.87 g/mol
LogP3.09
Rot. Bonds6

About methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate

methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 7163757) has the molecular formula C14H14ClN3O3S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID7163757
Molecular FormulaC14H14ClN3O3S2
Molecular Weight371.87 g/mol
Exact Mass371.02
IUPAC Namemethyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H14ClN3O3S2/c1-8(22-7-11(19)21-2)12(20)16-14-18-17-13(23-14)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,18,20)/t8-/m0/s1
InChIKeyJZTZDJBCIANAQI-QMMMGPOBSA-N
XLogP3.09
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate with MolForge

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Related Compounds

methyl 2-[1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815350
ethyl 2-[(2R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163756
methyl 2-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 3679744
methyl 2-[(2R)-1-oxo-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]sulfanylacetate
CID 7163749
methyl 2-[(2S)-1-[[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7163764
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7121087
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
(2S)-2-(4-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100543248
(2S)-2-(2-chlorophenoxy)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100566516
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622325
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methoxyphenoxy)butanamide
CID 100622346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate (CID 7163757) is methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate is COC(=O)CS[C@@H](C)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is JZTZDJBCIANAQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClN3O3S2/c1-8(22-7-11(19)21-2)12(20)16-14-18-17-13(23-14)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,18,20)/t8-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate?
methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 371.87 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 7163757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).