(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate

C15H11FN2O5S — CID 176717576

IUPAC(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1nc2c(s1)C(F)=CCC2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11FN2O5S/c16-11-2-1-3-12-14(11)24-13(17-12)8-22-15(19)23-10-6-4-9(5-7-10)18(20)21/h2,4-7H,1,3,8H2
InChIKeyDVJXNPKBXATKGC-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.02
Rot. Bonds4

About (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate

(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 176717576) has the molecular formula C15H11FN2O5S and a molecular weight of 350.33 g/mol. Its IUPAC name is (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate
PubChem CID176717576
Molecular FormulaC15H11FN2O5S
Molecular Weight350.33 g/mol
Exact Mass350.04
IUPAC Name(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1nc2c(s1)C(F)=CCC2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11FN2O5S/c16-11-2-1-3-12-14(11)24-13(17-12)8-22-15(19)23-10-6-4-9(5-7-10)18(20)21/h2,4-7H,1,3,8H2
InChIKeyDVJXNPKBXATKGC-UHFFFAOYSA-N
XLogP4.02
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Thiazol-4-ylmethyl 4-nitrophenyl carbonate
CID 18939632
O-(5-Fluorobenzothiazol-2-ylmethyl)-4-nitrophenol
CID 70124450
(7-Fluoro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate
CID 176218188
(6,6-difluoro-5,7-dihydro-4H-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate
CID 176218331
Ethyl 4-(2-fluoro-4-nitrophenoxy)-5-methyl-1,3-thiazole-2-carboxylate
CID 176364381
4-[(2-Fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 43664353
2-[(4-Fluorophenoxy)methyl]-4-[(4-nitrophenoxy)methyl]-1,3-thiazole
CID 46619187
4-[(2-Fluoro-4-nitrophenoxy)methyl]-2-[(4-fluorophenoxy)methyl]-1,3-thiazole
CID 52618913
2-(1-Ethoxyethyl)-4-[(2-fluoro-4-nitrophenoxy)methyl]-1,3-thiazole
CID 60334925
4-[(2-Fluoro-4-nitrophenoxy)methyl]-2-methyl-1,3-thiazole
CID 60451878
4-[(3-Fluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 61677846
4-[(2,5-Difluoro-4-nitrophenoxy)methyl]-1,3-thiazole-2-carboxylic acid
CID 63597937

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate (CID 176717576) is (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate is O=C(OCc1nc2c(s1)C(F)=CCC2)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is DVJXNPKBXATKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O5S/c16-11-2-1-3-12-14(11)24-13(17-12)8-22-15(19)23-10-6-4-9(5-7-10)18(20)21/h2,4-7H,1,3,8H2.
What are the key properties of (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate?
(7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 350.33 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-4,5-dihydro-1,3-benzothiazol-2-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 176717576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).