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

C16H11ClN4O3S2 — CID 4248743

IUPAC2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H11ClN4O3S2/c17-11-4-6-13(7-5-11)25-9-14(22)18-16-20-19-15(26-16)10-2-1-3-12(8-10)21(23)24/h1-8H,9H2,(H,18,20,22)
InChIKeyRQLJIJHAACMTEA-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.50
Rot. Bonds6

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

2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4248743) has the molecular formula C16H11ClN4O3S2 and a molecular weight of 406.88 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4248743
Molecular FormulaC16H11ClN4O3S2
Molecular Weight406.88 g/mol
Exact Mass406.00
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C16H11ClN4O3S2/c17-11-4-6-13(7-5-11)25-9-14(22)18-16-20-19-15(26-16)10-2-1-3-12(8-10)21(23)24/h1-8H,9H2,(H,18,20,22)
InChIKeyRQLJIJHAACMTEA-UHFFFAOYSA-N
XLogP4.50
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-chlorophenyl)sulfanyl-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4197981
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
2-(4-chlorophenyl)sulfanyl-N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1403072
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850541
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4022976

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 4248743) is 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(CSc1ccc(Cl)cc1)Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is RQLJIJHAACMTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S2/c17-11-4-6-13(7-5-11)25-9-14(22)18-16-20-19-15(26-16)10-2-1-3-12(8-10)21(23)24/h1-8H,9H2,(H,18,20,22).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 406.88 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4248743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).