2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

C20H19ClN4O3S3 — CID 6878036

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1
InChIInChI=1S/C20H19ClN4O3S3/c1-27-15-7-8-17(28-2)14(9-15)10-22-23-18(26)12-30-20-25-24-19(31-20)29-11-13-5-3-4-6-16(13)21/h3-10H,11-12H2,1-2H3,(H,23,26)/b22-10+
InChIKeyUTQLSUXTFOHSRX-LSHDLFTRSA-N
MW495.05 g/mol
LogP4.74
Rot. Bonds10

About 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6878036) has the molecular formula C20H19ClN4O3S3 and a molecular weight of 495.05 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID6878036
Molecular FormulaC20H19ClN4O3S3
Molecular Weight495.05 g/mol
Exact Mass494.03
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1
InChIInChI=1S/C20H19ClN4O3S3/c1-27-15-7-8-17(28-2)14(9-15)10-22-23-18(26)12-30-20-25-24-19(31-20)29-11-13-5-3-4-6-16(13)21/h3-10H,11-12H2,1-2H3,(H,23,26)/b22-10+
InChIKeyUTQLSUXTFOHSRX-LSHDLFTRSA-N
XLogP4.74
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6886952
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6865484
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 6886599
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6863775
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6865063
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6862991
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135632080
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6371276
N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6506152
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3736594
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3753658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide (CID 6878036) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is UTQLSUXTFOHSRX-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H19ClN4O3S3/c1-27-15-7-8-17(28-2)14(9-15)10-22-23-18(26)12-30-20-25-24-19(31-20)29-11-13-5-3-4-6-16(13)21/h3-10H,11-12H2,1-2H3,(H,23,26)/b22-10+.
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 495.05 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6878036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).