2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C17H17FN4O3S3 — CID 4581816

IUPAC2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H17FN4O3S3/c1-25-6-5-22-12-3-2-11(18)8-13(12)28-17(22)21-15(24)10-26-9-14(23)20-16-19-4-7-27-16/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,20,23)/b21-17-
InChIKeySIGPLJAYYPAITG-FXBPSFAMSA-N
MW440.55 g/mol
LogP2.74
Rot. Bonds8

About 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 4581816) has the molecular formula C17H17FN4O3S3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID4581816
Molecular FormulaC17H17FN4O3S3
Molecular Weight440.55 g/mol
Exact Mass440.04
IUPAC Name2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H17FN4O3S3/c1-25-6-5-22-12-3-2-11(18)8-13(12)28-17(22)21-15(24)10-26-9-14(23)20-16-19-4-7-27-16/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,20,23)/b21-17-
InChIKeySIGPLJAYYPAITG-FXBPSFAMSA-N
XLogP2.74
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4581526
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5147656
S-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl] ethanethioate
CID 3244663
2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonyl-N-(1,3-thiazol-2-yl)acetamide
CID 3260392
ethyl 2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylacetyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4063997
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4586173
ethyl 3-(2-methoxyethyl)-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5098590
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3676764
methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4652405
methyl 2-[6-methyl-2-[2-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4533028
methyl 3-(2-butanoylimino-6-fluoro-1,3-benzothiazol-3-yl)propanoate
CID 8612832
methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4608481

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 4581816) is 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is COCCn1/c(=N/C(=O)CSCC(=O)Nc2nccs2)sc2cc(F)ccc21.
What is the InChIKey of 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is SIGPLJAYYPAITG-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H17FN4O3S3/c1-25-6-5-22-12-3-2-11(18)8-13(12)28-17(22)21-15(24)10-26-9-14(23)20-16-19-4-7-27-16/h2-4,7-8H,5-6,9-10H2,1H3,(H,19,20,23)/b21-17-.
What are the key properties of 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 4581816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).