N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C18H15N3O3S2 — CID 2243295

IUPACN-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCc1ccccc1
InChIInChI=1S/C18H15N3O3S2/c22-17(19-10-13-5-2-1-3-6-13)12-26-18-20-16(11-25-18)14-7-4-8-15(9-14)21(23)24/h1-9,11H,10,12H2,(H,19,22)
InChIKeyKHWXPTKFVMWCIA-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.13
Rot. Bonds7

About N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 2243295) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID2243295
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC NameN-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCc1ccccc1
InChIInChI=1S/C18H15N3O3S2/c22-17(19-10-13-5-2-1-3-6-13)12-26-18-20-16(11-25-18)14-7-4-8-15(9-14)21(23)24/h1-9,11H,10,12H2,(H,19,22)
InChIKeyKHWXPTKFVMWCIA-UHFFFAOYSA-N
XLogP4.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 2591198
2-[4-(4-Nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 737179
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 737888
2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 972919
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2464991
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2574247
N-(3-nitrophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2574351
N-(2-nitrophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4783834
4-(3-aminophenyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,3-thiazole-2-carboxamide
CID 53323223
3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 54773738
N-[2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
CID 127045640
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-nitrobenzamide
CID 127046772

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 2243295) is N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc(-c2cccc([N+](=O)[O-])c2)cs1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KHWXPTKFVMWCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c22-17(19-10-13-5-2-1-3-6-13)12-26-18-20-16(11-25-18)14-7-4-8-15(9-14)21(23)24/h1-9,11H,10,12H2,(H,19,22).
What are the key properties of N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 385.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2243295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).