2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

C20H16ClN5OS3 — CID 135521445

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H16ClN5OS3/c21-15-7-5-13(6-8-15)11-28-19-25-26-20(30-19)29-12-18(27)24-23-10-14-9-22-17-4-2-1-3-16(14)17/h1-10,22H,11-12H2,(H,24,27)/b23-10+
InChIKeyHZNIIVLXLZHRBE-AUEPDCJTSA-N
MW474.04 g/mol
LogP5.21
Rot. Bonds8

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135521445) has the molecular formula C20H16ClN5OS3 and a molecular weight of 474.04 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135521445
Molecular FormulaC20H16ClN5OS3
Molecular Weight474.04 g/mol
Exact Mass473.02
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H16ClN5OS3/c21-15-7-5-13(6-8-15)11-28-19-25-26-20(30-19)29-12-18(27)24-23-10-14-9-22-17-4-2-1-3-16(14)17/h1-10,22H,11-12H2,(H,24,27)/b23-10+
InChIKeyHZNIIVLXLZHRBE-AUEPDCJTSA-N
XLogP5.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.04
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-[[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2140938
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136911175
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6862899
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887774
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6884401
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethylideneamino)acetamide
CID 3762020
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6374646
N-[(E)-1H-indol-3-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135439639
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (CID 135521445) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is HZNIIVLXLZHRBE-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16ClN5OS3/c21-15-7-5-13(6-8-15)11-28-19-25-26-20(30-19)29-12-18(27)24-23-10-14-9-22-17-4-2-1-3-16(14)17/h1-10,22H,11-12H2,(H,24,27)/b23-10+.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 474.04 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135521445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).