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

C18H14ClN5O3S3 — CID 6881988

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O3S3/c19-14-5-1-13(2-6-14)10-28-17-22-23-18(30-17)29-11-16(25)21-20-9-12-3-7-15(8-4-12)24(26)27/h1-9H,10-11H2,(H,21,25)/b20-9+
InChIKeyKOTMOTXSLRKGNB-AWQFTUOYSA-N
MW480.00 g/mol
LogP4.63
Rot. Bonds9

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

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (PubChem CID 6881988) has the molecular formula C18H14ClN5O3S3 and a molecular weight of 480.00 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
PubChem CID6881988
Molecular FormulaC18H14ClN5O3S3
Molecular Weight480.00 g/mol
Exact Mass478.99
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14ClN5O3S3/c19-14-5-1-13(2-6-14)10-28-17-22-23-18(30-17)29-11-16(25)21-20-9-12-3-7-15(8-4-12)24(26)27/h1-9H,10-11H2,(H,21,25)/b20-9+
InChIKeyKOTMOTXSLRKGNB-AWQFTUOYSA-N
XLogP4.63
TPSA110.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.00
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6885856
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
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)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6864919
2-(4-chloroanilino)-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5392445
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6862899
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
CID 135521445
2-[2-[[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2140938
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide (CID 6881988) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide is O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
The InChIKey is KOTMOTXSLRKGNB-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14ClN5O3S3/c19-14-5-1-13(2-6-14)10-28-17-22-23-18(30-17)29-11-16(25)21-20-9-12-3-7-15(8-4-12)24(26)27/h1-9H,10-11H2,(H,21,25)/b20-9+.
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide has a molecular weight of 480.00 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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)-(4-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6881988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).