1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

C16H12FN5O3S — CID 71525292

IUPAC1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3S/c1-9(10-2-4-11(17)5-3-10)20-21-15(23)19-16-18-13-7-6-12(22(24)25)8-14(13)26-16/h2-8H,1H3,(H2,18,19,21,23)/b20-9+
InChIKeyRHBDMAOTODLYOG-AWQFTUOYSA-N
MW373.37 g/mol
LogP3.89
Rot. Bonds4

About 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 71525292) has the molecular formula C16H12FN5O3S and a molecular weight of 373.37 g/mol. Its IUPAC name is 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID71525292
Molecular FormulaC16H12FN5O3S
Molecular Weight373.37 g/mol
Exact Mass373.06
IUPAC Name1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESC/C(=N\NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1
InChIInChI=1S/C16H12FN5O3S/c1-9(10-2-4-11(17)5-3-10)20-21-15(23)19-16-18-13-7-6-12(22(24)25)8-14(13)26-16/h2-8H,1H3,(H2,18,19,21,23)/b20-9+
InChIKeyRHBDMAOTODLYOG-AWQFTUOYSA-N
XLogP3.89
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 75202437
CID 75202437
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-[1-(4-fluorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3353114
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211935
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 71525292) is 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is C/C(=N\NC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is RHBDMAOTODLYOG-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H12FN5O3S/c1-9(10-2-4-11(17)5-3-10)20-21-15(23)19-16-18-13-7-6-12(22(24)25)8-14(13)26-16/h2-8H,1H3,(H2,18,19,21,23)/b20-9+.
What are the key properties of 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 373.37 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 71525292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).