1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

C15H10F2N4O3S — CID 23549200

IUPAC1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCc1cc(F)cc(F)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10F2N4O3S/c16-9-3-8(4-10(17)5-9)7-18-14(22)20-15-19-12-2-1-11(21(23)24)6-13(12)25-15/h1-6H,7H2,(H2,18,19,20,22)
InChIKeyKJRGJVACDBJULR-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.80
Rot. Bonds4

About 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea

1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 23549200) has the molecular formula C15H10F2N4O3S and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID23549200
Molecular FormulaC15H10F2N4O3S
Molecular Weight364.33 g/mol
Exact Mass364.04
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCc1cc(F)cc(F)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C15H10F2N4O3S/c16-9-3-8(4-10(17)5-9)7-18-14(22)20-15-19-12-2-1-11(21(23)24)6-13(12)25-15/h1-6H,7H2,(H2,18,19,20,22)
InChIKeyKJRGJVACDBJULR-UHFFFAOYSA-N
XLogP3.80
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 71525292
diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
CID 159182840
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-thiazol-4-yl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41211935
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 23549200) is 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is O=C(NCc1cc(F)cc(F)c1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is KJRGJVACDBJULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N4O3S/c16-9-3-8(4-10(17)5-9)7-18-14(22)20-15-19-12-2-1-11(21(23)24)6-13(12)25-15/h1-6H,7H2,(H2,18,19,20,22).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 364.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 23549200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).