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

C17H13ClFN5O3S2 — CID 27067731

IUPACN-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClFN5O3S2/c18-13-6-5-12(7-14(13)24(26)27)21-15(25)9-28-17-23-22-16(29-17)20-8-10-1-3-11(19)4-2-10/h1-7H,8-9H2,(H,20,22)(H,21,25)
InChIKeyOJKPXNUNNIUVDN-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.58
Rot. Bonds8

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

N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27067731) has the molecular formula C17H13ClFN5O3S2 and a molecular weight of 453.91 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID27067731
Molecular FormulaC17H13ClFN5O3S2
Molecular Weight453.91 g/mol
Exact Mass453.01
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClFN5O3S2/c18-13-6-5-12(7-14(13)24(26)27)21-15(25)9-28-17-23-22-16(29-17)20-8-10-1-3-11(19)4-2-10/h1-7H,8-9H2,(H,20,22)(H,21,25)
InChIKeyOJKPXNUNNIUVDN-UHFFFAOYSA-N
XLogP4.58
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.58
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

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27067447
N-(3-cyanophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27067497
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 4855656
N-(4-chloro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 3319160
N-[(4-bromophenyl)carbamoyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24519660
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 27067460
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406
N-(4-chloro-3-nitrophenyl)-2-[(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716124
N-[(4-fluorophenyl)methyl]-5-[2-(2-nitrophenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 60517593
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 4800003

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 27067731) is N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OJKPXNUNNIUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O3S2/c18-13-6-5-12(7-14(13)24(26)27)21-15(25)9-28-17-23-22-16(29-17)20-8-10-1-3-11(19)4-2-10/h1-7H,8-9H2,(H,20,22)(H,21,25).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 453.91 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27067731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).