N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

C16H15FN2O2S2 — CID 3288326

IUPACN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H15FN2O2S2/c1-2-21-8-7-19-12-6-5-11(17)10-14(12)23-16(19)18-15(20)13-4-3-9-22-13/h3-6,9-10H,2,7-8H2,1H3/b18-16-
InChIKeyVVJKSPHWAPEXKV-VLGSPTGOSA-N
MW350.44 g/mol
LogP3.68
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide

N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (PubChem CID 3288326) has the molecular formula C16H15FN2O2S2 and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
PubChem CID3288326
Molecular FormulaC16H15FN2O2S2
Molecular Weight350.44 g/mol
Exact Mass350.06
IUPAC NameN-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
SMILESCCOCCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H15FN2O2S2/c1-2-21-8-7-19-12-6-5-11(17)10-14(12)23-16(19)18-15(20)13-4-3-9-22-13/h3-6,9-10H,2,7-8H2,1H3/b18-16-
InChIKeyVVJKSPHWAPEXKV-VLGSPTGOSA-N
XLogP3.68
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophenecarboxamide
CID 3588669
2-[2-[(5-Chloro-2-thiophenyl)-oxomethyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetic acid methyl ester
CID 3599260
S-(2-{[(2Z)-6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl) ethanethioate
CID 3244663
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 4048624
Ethyl 2-[2-(5-nitrothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5054993
(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7125404
5-chloro-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 2104901
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(thiophen-2-yl)acetamide
CID 2370084
Methyl 2-[2-(5-bromothiophene-2-carbonyl)imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4620097
(Z)-5-chloro-N-(4,6-difluoro-3-propylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 16833172
(E)-5-chloro-N-(3-ethylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 2104847
(E)-N-(6-acetamido-3-methylbenzo[d]thiazol-2(3H)-ylidene)thiophene-2-carboxamide
CID 2159233

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide (CID 3288326) is N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is CCOCCn1/c(=N/C(=O)c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
The InChIKey is VVJKSPHWAPEXKV-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15FN2O2S2/c1-2-21-8-7-19-12-6-5-11(17)10-14(12)23-16(19)18-15(20)13-4-3-9-22-13/h3-6,9-10H,2,7-8H2,1H3/b18-16-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide?
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide is sourced from PubChem (CID 3288326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).