N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C19H14FN3O4S2 — CID 4051428

IUPACN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(F)c21
InChIInChI=1S/C19H14FN3O4S2/c1-27-8-7-22-17-13(20)3-2-4-15(17)29-19(22)21-18(24)16-10-11-9-12(23(25)26)5-6-14(11)28-16/h2-6,9-10H,7-8H2,1H3/b21-19-
InChIKeyUOSHMMWWHCXMEK-VZCXRCSSSA-N
MW431.47 g/mol
LogP4.35
Rot. Bonds5

About N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4051428) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID4051428
Molecular FormulaC19H14FN3O4S2
Molecular Weight431.47 g/mol
Exact Mass431.04
IUPAC NameN-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(F)c21
InChIInChI=1S/C19H14FN3O4S2/c1-27-8-7-22-17-13(20)3-2-4-15(17)29-19(22)21-18(24)16-10-11-9-12(23(25)26)5-6-14(11)28-16/h2-6,9-10H,7-8H2,1H3/b21-19-
InChIKeyUOSHMMWWHCXMEK-VZCXRCSSSA-N
XLogP4.35
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.35
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

N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4536905
2-chloro-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitrobenzamide
CID 4186242
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4525700
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 4062413
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937609
methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204846
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 4085701
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4085699
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 41202167
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4062411
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]quinoxaline-2-carboxamide
CID 43938343

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 4051428) is N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cccc(F)c21.
What is the InChIKey of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is UOSHMMWWHCXMEK-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c1-27-8-7-22-17-13(20)3-2-4-15(17)29-19(22)21-18(24)16-10-11-9-12(23(25)26)5-6-14(11)28-16/h2-6,9-10H,7-8H2,1H3/b21-19-.
What are the key properties of N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4051428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).