N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H19BrN4OS3 — CID 3729360

IUPACN-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=NNC(=O)CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS3/c1-15(16-9-11-19(24)12-10-16)25-26-21(29)14-31-23-28-27-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeyIRDHESCSBGEWEV-UHFFFAOYSA-N
MW543.54 g/mol
LogP6.38
Rot. Bonds8

About N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3729360) has the molecular formula C23H19BrN4OS3 and a molecular weight of 543.54 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3729360
Molecular FormulaC23H19BrN4OS3
Molecular Weight543.54 g/mol
Exact Mass541.99
IUPAC NameN-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=NNC(=O)CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrN4OS3/c1-15(16-9-11-19(24)12-10-16)25-26-21(29)14-31-23-28-27-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-14H2,1H3,(H,26,29)
InChIKeyIRDHESCSBGEWEV-UHFFFAOYSA-N
XLogP6.38
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.54
LogP ≤ 56.38
H-Bond Donors ≤ 51
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

N-[1-(furan-2-yl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3810530
4-[(Z)-C-methyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
CID 6268742
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135629862
N-[(E)-(2-methylphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6887950
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-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2144814
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3593206
4-[(Z)-C-ethyl-N-[[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-4-ium-2-yl]sulfanyl]acetyl]amino]carbonimidoyl]phenolate
CID 6524120
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6862829
N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3729360) is N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(=NNC(=O)CSc1nnc(SCc2cccc3ccccc23)s1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IRDHESCSBGEWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS3/c1-15(16-9-11-19(24)12-10-16)25-26-21(29)14-31-23-28-27-22(32-23)30-13-18-7-4-6-17-5-2-3-8-20(17)18/h2-12H,13-14H2,1H3,(H,26,29).
What are the key properties of N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 543.54 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethylideneamino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3729360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).