3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

C17H14FN3O3S2 — CID 40699984

IUPAC3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14FN3O3S2/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-
InChIKeyNUCLHVDRHXZFRC-ZPHPHTNESA-N
MW391.45 g/mol
LogP3.85
Rot. Bonds5

About 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide

3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 40699984) has the molecular formula C17H14FN3O3S2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID40699984
Molecular FormulaC17H14FN3O3S2
Molecular Weight391.45 g/mol
Exact Mass391.05
IUPAC Name3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14FN3O3S2/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-
InChIKeyNUCLHVDRHXZFRC-ZPHPHTNESA-N
XLogP3.85
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 ≤ 53.85
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

N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699997
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1,2-oxazole-5-carboxamide
CID 41180126
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-fluorobenzamide
CID 41125937
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 4183334
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
3-fluoro-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851913

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide (CID 40699984) is 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2cccc(F)c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is NUCLHVDRHXZFRC-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H14FN3O3S2/c1-25-8-7-20-14-6-5-13(21(23)24)10-15(14)26-17(20)19-16(22)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-17-.
What are the key properties of 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide?
3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 391.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 40699984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).