2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

C14H15ClN4O3S3 — CID 30359775

IUPAC2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1
InChIInChI=1S/C14H15ClN4O3S3/c1-2-3-6-23-13-17-18-14(25-13)24-8-12(20)16-11-7-9(19(21)22)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,16,20)
InChIKeyUPCJQAWLWJYIGM-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.72
Rot. Bonds9

About 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 30359775) has the molecular formula C14H15ClN4O3S3 and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
PubChem CID30359775
Molecular FormulaC14H15ClN4O3S3
Molecular Weight418.95 g/mol
Exact Mass418.00
IUPAC Name2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESCCCCSc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1
InChIInChI=1S/C14H15ClN4O3S3/c1-2-3-6-23-13-17-18-14(25-13)24-8-12(20)16-11-7-9(19(21)22)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,16,20)
InChIKeyUPCJQAWLWJYIGM-UHFFFAOYSA-N
XLogP4.72
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-5-nitrophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501995
2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19732677
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 55375714
N-(2-chloro-5-nitrophenyl)-2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717328
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199
N-(2-chloro-5-nitrophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2591556
N-(2-acetylphenyl)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 30360208
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
2-chloro-4-nitro-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19211085

Frequently Asked Questions

What is the IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 30359775) is 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is CCCCSc1nnc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1.
What is the InChIKey of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
The InChIKey is UPCJQAWLWJYIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S3/c1-2-3-6-23-13-17-18-14(25-13)24-8-12(20)16-11-7-9(19(21)22)4-5-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,16,20).
What are the key properties of 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide?
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 418.95 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 30359775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).