(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C14H9F2N3O3S — CID 6105299

IUPAC(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2cc([N+](=O)[O-])ccc2OC(F)F)n1
InChIInChI=1S/C14H9F2N3O3S/c1-8-7-23-13(18-8)10(6-17)4-9-5-11(19(20)21)2-3-12(9)22-14(15)16/h2-5,7,14H,1H3/b10-4+
InChIKeyUNLTVXXYPUIBRY-ONNFQVAWSA-N
MW337.31 g/mol
LogP4.03
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 6105299) has the molecular formula C14H9F2N3O3S and a molecular weight of 337.31 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID6105299
Molecular FormulaC14H9F2N3O3S
Molecular Weight337.31 g/mol
Exact Mass337.03
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2cc([N+](=O)[O-])ccc2OC(F)F)n1
InChIInChI=1S/C14H9F2N3O3S/c1-8-7-23-13(18-8)10(6-17)4-9-5-11(19(20)21)2-3-12(9)22-14(15)16/h2-5,7,14H,1H3/b10-4+
InChIKeyUNLTVXXYPUIBRY-ONNFQVAWSA-N
XLogP4.03
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 6105299) is (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/c2cc([N+](=O)[O-])ccc2OC(F)F)n1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is UNLTVXXYPUIBRY-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H9F2N3O3S/c1-8-7-23-13(18-8)10(6-17)4-9-5-11(19(20)21)2-3-12(9)22-14(15)16/h2-5,7,14H,1H3/b10-4+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 337.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6105299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).