N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide

C17H14FN3O3S2 — CID 16850918

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCn1/c(=N/C(=O)CSc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O3S2/c1-2-20-14-9-12(21(23)24)5-8-15(14)26-17(20)19-16(22)10-25-13-6-3-11(18)4-7-13/h3-9H,2,10H2,1H3/b19-17-
InChIKeyKGRGDVSUNRNLLK-ZPHPHTNESA-N
MW391.45 g/mol
LogP3.99
Rot. Bonds5

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 16850918) has the molecular formula C17H14FN3O3S2 and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID16850918
Molecular FormulaC17H14FN3O3S2
Molecular Weight391.45 g/mol
Exact Mass391.05
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
SMILESCCn1/c(=N/C(=O)CSc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14FN3O3S2/c1-2-20-14-9-12(21(23)24)5-8-15(14)26-17(20)19-16(22)10-25-13-6-3-11(18)4-7-13/h3-9H,2,10H2,1H3/b19-17-
InChIKeyKGRGDVSUNRNLLK-ZPHPHTNESA-N
XLogP3.99
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
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

2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
2-(4-fluorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850727
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 16850940
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850733
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16851826
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
methyl 2-[5-nitro-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851470
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 16850885
ethyl 2-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851689

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide (CID 16850918) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide is CCn1/c(=N/C(=O)CSc2ccc(F)cc2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is KGRGDVSUNRNLLK-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14FN3O3S2/c1-2-20-14-9-12(21(23)24)5-8-15(14)26-17(20)19-16(22)10-25-13-6-3-11(18)4-7-13/h3-9H,2,10H2,1H3/b19-17-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 391.45 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 16850918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).