4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

C20H16FN3O3S2 — CID 25406583

IUPAC4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16FN3O3S2/c1-2-11-23-17-10-7-15(24(26)27)13-18(17)29-20(23)22-19(25)4-3-12-28-16-8-5-14(21)6-9-16/h1,5-10,13H,3-4,11-12H2/b22-20-
InChIKeyRIWPWEQUNQKSAU-XDOYNYLZSA-N
MW429.50 g/mol
LogP4.38
Rot. Bonds7

About 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide

4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 25406583) has the molecular formula C20H16FN3O3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID25406583
Molecular FormulaC20H16FN3O3S2
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC Name4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
SMILESC#CCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H16FN3O3S2/c1-2-11-23-17-10-7-15(24(26)27)13-18(17)29-20(23)22-19(25)4-3-12-28-16-8-5-14(21)6-9-16/h1,5-10,13H,3-4,11-12H2/b22-20-
InChIKeyRIWPWEQUNQKSAU-XDOYNYLZSA-N
XLogP4.38
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
3-cyclopentyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945141
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
3-cyclohexyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43945142
(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937923
4-(4-fluorophenyl)sulfanyl-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 41124867
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
3-methylsulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40694972
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfanylacetamide
CID 16850918

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide (CID 25406583) is 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is C#CCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is RIWPWEQUNQKSAU-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H16FN3O3S2/c1-2-11-23-17-10-7-15(24(26)27)13-18(17)29-20(23)22-19(25)4-3-12-28-16-8-5-14(21)6-9-16/h1,5-10,13H,3-4,11-12H2/b22-20-.
What are the key properties of 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide?
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 429.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25406583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).