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

C17H14ClN5O3S2 — CID 23883758

IUPACN-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H14ClN5O3S2/c1-10-2-5-12(6-3-10)19-16-21-22-17(28-16)27-9-15(24)20-13-8-11(18)4-7-14(13)23(25)26/h2-8H,9H2,1H3,(H,19,21)(H,20,24)
InChIKeyOAXMJPUSZAMZAW-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.88
Rot. Bonds7

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

N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23883758) has the molecular formula C17H14ClN5O3S2 and a molecular weight of 435.92 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23883758
Molecular FormulaC17H14ClN5O3S2
Molecular Weight435.92 g/mol
Exact Mass435.02
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C17H14ClN5O3S2/c1-10-2-5-12(6-3-10)19-16-21-22-17(28-16)27-9-15(24)20-13-8-11(18)4-7-14(13)23(25)26/h2-8H,9H2,1H3,(H,19,21)(H,20,24)
InChIKeyOAXMJPUSZAMZAW-UHFFFAOYSA-N
XLogP4.88
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754210
N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23878440
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-nitrophenyl)acetamide
CID 7760130
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3589864
N-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3438366
N-(3,4-dichlorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23821210
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55467963
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23911509
N-(5-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8869646
N-(3,5-difluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 134042063
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23883758) is N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OAXMJPUSZAMZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3S2/c1-10-2-5-12(6-3-10)19-16-21-22-17(28-16)27-9-15(24)20-13-8-11(18)4-7-14(13)23(25)26/h2-8H,9H2,1H3,(H,19,21)(H,20,24).
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 435.92 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23883758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).