(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide

C12H12ClN3OS2 — CID 28732755

IUPAC(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Cl)C(=O)Nc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C12H12ClN3OS2/c1-8(13)11(17)14-12-16-15-10(19-12)7-18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16,17)/t8-/m0/s1
InChIKeyALIOAMZNVJHKIO-QMMMGPOBSA-N
MW313.84 g/mol
LogP3.40
Rot. Bonds5

About (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 28732755) has the molecular formula C12H12ClN3OS2 and a molecular weight of 313.84 g/mol. Its IUPAC name is (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID28732755
Molecular FormulaC12H12ClN3OS2
Molecular Weight313.84 g/mol
Exact Mass313.01
IUPAC Name(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@H](Cl)C(=O)Nc1nnc(CSc2ccccc2)s1
InChIInChI=1S/C12H12ClN3OS2/c1-8(13)11(17)14-12-16-15-10(19-12)7-18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16,17)/t8-/m0/s1
InChIKeyALIOAMZNVJHKIO-QMMMGPOBSA-N
XLogP3.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 28732473
2-ethylsulfanyl-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17321459
1-(2-methoxyphenyl)-3-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]urea
CID 1385139
N-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylpropanamide
CID 82176329
(2S)-2-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7092310
4-benzamido-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17153411
2-(1-chloroethyl)-5-(phenylsulfanylmethyl)-1,3,4-thiadiazole
CID 79206253
(2R)-2-chloro-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 92660576
2-[(4-methylphenyl)sulfonylamino]-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4276610
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 2973100
2-amino-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 119264571
(3R)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 9373803

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 28732755) is (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide is C[C@H](Cl)C(=O)Nc1nnc(CSc2ccccc2)s1.
What is the InChIKey of (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ALIOAMZNVJHKIO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12ClN3OS2/c1-8(13)11(17)14-12-16-15-10(19-12)7-18-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 313.84 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-N-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 28732755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).