(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

C16H10FN3O4S2 — CID 16937923

IUPAC(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H10FN3O4S2/c1-2-9-19-14-8-5-12(20(21)22)10-15(14)25-16(19)18-26(23,24)13-6-3-11(17)4-7-13/h1,3-8,10H,9H2/b18-16-
InChIKeyOFWJPOLQONXQNK-VLGSPTGOSA-N
MW391.41 g/mol
LogP2.67
Rot. Bonds4

About (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 16937923) has the molecular formula C16H10FN3O4S2 and a molecular weight of 391.41 g/mol. Its IUPAC name is (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID16937923
Molecular FormulaC16H10FN3O4S2
Molecular Weight391.41 g/mol
Exact Mass391.01
IUPAC Name(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H10FN3O4S2/c1-2-9-19-14-8-5-12(20(21)22)10-15(14)25-16(19)18-26(23,24)13-6-3-11(17)4-7-13/h1,3-8,10H,9H2/b18-16-
InChIKeyOFWJPOLQONXQNK-VLGSPTGOSA-N
XLogP2.67
TPSA94.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
4-(4-fluorophenyl)sulfanyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406583
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891781
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 4584036
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
(NZ)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937099
2-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5180614
4-chloro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4171602
4-bromo-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3633068
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1,2-oxazole-5-carboxamide
CID 41180005
4-nitro-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4688048
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 16937923) is (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is C#CCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is OFWJPOLQONXQNK-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H10FN3O4S2/c1-2-9-19-14-8-5-12(20(21)22)10-15(14)25-16(19)18-26(23,24)13-6-3-11(17)4-7-13/h1,3-8,10H,9H2/b18-16-.
What are the key properties of (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 391.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 16937923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).