2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

C16H18ClN3O2S3 — CID 18230753

IUPAC2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H18ClN3O2S3/c1-10(14(21)18-9-13-3-2-8-22-13)24-15-19-20(16(23)25-15)12-6-4-11(17)5-7-12/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyXDNQLDSRQORBNM-UHFFFAOYSA-N
MW415.99 g/mol
LogP4.09
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide

2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 18230753) has the molecular formula C16H18ClN3O2S3 and a molecular weight of 415.99 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID18230753
Molecular FormulaC16H18ClN3O2S3
Molecular Weight415.99 g/mol
Exact Mass415.02
IUPAC Name2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)NCC1CCCO1
InChIInChI=1S/C16H18ClN3O2S3/c1-10(14(21)18-9-13-3-2-8-22-13)24-15-19-20(16(23)25-15)12-6-4-11(17)5-7-12/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyXDNQLDSRQORBNM-UHFFFAOYSA-N
XLogP4.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
(2R)-2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124568214
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18077758
1-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-yltriazole-4-carboxamide
CID 16652139
N-(oxolan-2-ylmethyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 18078012
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 40918359
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 18129224
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41105174
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 99950366
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 18201879
(2S)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40930269
(2R)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 40930268

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide (CID 18230753) is 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is CC(Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)NCC1CCCO1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is XDNQLDSRQORBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S3/c1-10(14(21)18-9-13-3-2-8-22-13)24-15-19-20(16(23)25-15)12-6-4-11(17)5-7-12/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,21).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide?
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 415.99 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 18230753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).