2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole

C18H14F2N2O5S — CID 8861098

IUPAC2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(OC)c1OC(F)F
InChIInChI=1S/C18H14F2N2O5S/c1-25-13-7-10(8-14(26-2)17(13)27-18(19)20)3-6-16-21-12-9-11(22(23)24)4-5-15(12)28-16/h3-9,18H,1-2H3/b6-3+
InChIKeyPOASJAXOAQBGGD-ZZXKWVIFSA-N
MW408.38 g/mol
LogP4.99
Rot. Bonds7

About 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole

2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 8861098) has the molecular formula C18H14F2N2O5S and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID8861098
Molecular FormulaC18H14F2N2O5S
Molecular Weight408.38 g/mol
Exact Mass408.06
IUPAC Name2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(OC)c1OC(F)F
InChIInChI=1S/C18H14F2N2O5S/c1-25-13-7-10(8-14(26-2)17(13)27-18(19)20)3-6-16-21-12-9-11(22(23)24)4-5-15(12)28-16/h3-9,18H,1-2H3/b6-3+
InChIKeyPOASJAXOAQBGGD-ZZXKWVIFSA-N
XLogP4.99
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.99
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'}

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Related Compounds

2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861010
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-6-methoxy-1,3-benzothiazole
CID 9448058
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 16959658
2-[2-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenoxy]acetonitrile
CID 8860981
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-[2-(4-methylsulfanylphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 4560944
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
5-nitro-2-[(E)-2-(4-propoxyphenyl)ethenyl]-1,3-benzothiazole
CID 16959660

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole (CID 8861098) is 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole is COc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc(OC)c1OC(F)F.
What is the InChIKey of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is POASJAXOAQBGGD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H14F2N2O5S/c1-25-13-7-10(8-14(26-2)17(13)27-18(19)20)3-6-16-21-12-9-11(22(23)24)4-5-15(12)28-16/h3-9,18H,1-2H3/b6-3+.
What are the key properties of 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 408.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 8861098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).