N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

C17H15FN2OS3 — CID 74711662

IUPACN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCSCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2OS3/c1-22-10-8-20-14-6-4-12(18)11-15(14)24-17(20)19-16(21)7-5-13-3-2-9-23-13/h2-7,9,11H,8,10H2,1H3/b7-5?,19-17-
InChIKeyBPUSTXLSSHHHNY-XGPRDRAQSA-N
MW378.52 g/mol
LogP4.41
Rot. Bonds5

About N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide

N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (PubChem CID 74711662) has the molecular formula C17H15FN2OS3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
PubChem CID74711662
Molecular FormulaC17H15FN2OS3
Molecular Weight378.52 g/mol
Exact Mass378.03
IUPAC NameN-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
SMILESCSCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2OS3/c1-22-10-8-20-14-6-4-12(18)11-15(14)24-17(20)19-16(21)7-5-13-3-2-9-23-13/h2-7,9,11H,8,10H2,1H3/b7-5?,19-17-
InChIKeyBPUSTXLSSHHHNY-XGPRDRAQSA-N
XLogP4.41
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(4-phenylpiperazin-1-yl)-5-(thiophen-2-ylmethylidene)-1,3-thiazol-4(5H)-one
CID 1829480
(Z)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)acetamide
CID 3238397
S-[2-[(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3245907
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-thiophenecarboxamide
CID 3588669
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-2-(phenylsulfonyl)acetamide
CID 18573234
S-[2-[(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3490356
(Z)-S-(2-((3-ethylbenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 3237316
S-[2-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3242780
S-(2-{[(2Z)-6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2(3H)-ylidene]amino}-2-oxoethyl) ethanethioate
CID 3244663
(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7125404
(E)-N-(6-fluoro-3-methylbenzo[d]thiazol-2(3H)-ylidene)-3-(phenylsulfonyl)propanamide
CID 7153848
(E)-2-((4-fluorophenyl)sulfonyl)-N-(3-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 18573240

Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide (CID 74711662) is N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is CSCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21.
What is the InChIKey of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BPUSTXLSSHHHNY-XGPRDRAQSA-N. The full InChI is InChI=1S/C17H15FN2OS3/c1-22-10-8-20-14-6-4-12(18)11-15(14)24-17(20)19-16(21)7-5-13-3-2-9-23-13/h2-7,9,11H,8,10H2,1H3/b7-5?,19-17-.
What are the key properties of N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide?
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 378.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 74711662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).