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

C17H12F2N2O4S — CID 8861010

IUPAC2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)c1OC(F)F
InChIInChI=1S/C17H12F2N2O4S/c1-24-13-4-2-3-10(16(13)25-17(18)19)5-8-15-20-12-9-11(21(22)23)6-7-14(12)26-15/h2-9,17H,1H3/b8-5+
InChIKeyAOHPBFSDKDFDHX-VMPITWQZSA-N
MW378.36 g/mol
LogP4.98
Rot. Bonds6

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

2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole (PubChem CID 8861010) has the molecular formula C17H12F2N2O4S and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
PubChem CID8861010
Molecular FormulaC17H12F2N2O4S
Molecular Weight378.36 g/mol
Exact Mass378.05
IUPAC Name2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
SMILESCOc1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)c1OC(F)F
InChIInChI=1S/C17H12F2N2O4S/c1-24-13-4-2-3-10(16(13)25-17(18)19)5-8-15-20-12-9-11(21(22)23)6-7-14(12)26-15/h2-9,17H,1H3/b8-5+
InChIKeyAOHPBFSDKDFDHX-VMPITWQZSA-N
XLogP4.98
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[2-(difluoromethoxy)phenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 5038327
2-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole
CID 8861098
2-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dienyl]-5-nitro-1,3-benzothiazole
CID 47020816
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-1,3-benzothiazole
CID 7966883
6-nitro-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 8861144
2-[2-(5-bromo-2-methoxyphenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 5126576
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
2-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-nitro-1,3-benzothiazole
CID 8860931
2-[(E)-2-(5-methylthiophen-2-yl)ethenyl]-5-nitro-1,3-benzothiazole
CID 7515535
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole (CID 8861010) is 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole is COc1cccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)c1OC(F)F.
What is the InChIKey of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
The InChIKey is AOHPBFSDKDFDHX-VMPITWQZSA-N. The full InChI is InChI=1S/C17H12F2N2O4S/c1-24-13-4-2-3-10(16(13)25-17(18)19)5-8-15-20-12-9-11(21(22)23)6-7-14(12)26-15/h2-9,17H,1H3/b8-5+.
What are the key properties of 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole?
2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole has a molecular weight of 378.36 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-(difluoromethoxy)-3-methoxyphenyl]ethenyl]-5-nitro-1,3-benzothiazole is sourced from PubChem (CID 8861010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).