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

C21H21ClN4O3S3 — CID 6886599

IUPAC2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)cc1OC
InChIInChI=1S/C21H21ClN4O3S3/c1-3-29-17-9-8-14(10-18(17)28-2)11-23-24-19(27)13-31-21-26-25-20(32-21)30-12-15-6-4-5-7-16(15)22/h4-11H,3,12-13H2,1-2H3,(H,24,27)/b23-11+
InChIKeyMQCOGLXKWRJXRE-FOKLQQMPSA-N
MW509.08 g/mol
LogP5.13
Rot. Bonds11

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

2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6886599) has the molecular formula C21H21ClN4O3S3 and a molecular weight of 509.08 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID6886599
Molecular FormulaC21H21ClN4O3S3
Molecular Weight509.08 g/mol
Exact Mass508.05
IUPAC Name2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)cc1OC
InChIInChI=1S/C21H21ClN4O3S3/c1-3-29-17-9-8-14(10-18(17)28-2)11-23-24-19(27)13-31-21-26-25-20(32-21)30-12-15-6-4-5-7-16(15)22/h4-11H,3,12-13H2,1-2H3,(H,24,27)/b23-11+
InChIKeyMQCOGLXKWRJXRE-FOKLQQMPSA-N
XLogP5.13
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.08
LogP ≤ 55.13
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

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204961
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6878036
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6865484
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4606871
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6863775
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-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6886952
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]acetamide
CID 19204411
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 19208840

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide (CID 6886599) is 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3Cl)s2)cc1OC.
What is the InChIKey of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is MQCOGLXKWRJXRE-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H21ClN4O3S3/c1-3-29-17-9-8-14(10-18(17)28-2)11-23-24-19(27)13-31-21-26-25-20(32-21)30-12-15-6-4-5-7-16(15)22/h4-11H,3,12-13H2,1-2H3,(H,24,27)/b23-11+.
What are the key properties of 2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 509.08 g/mol, XLogP of 5.13, 11 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)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6886599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).