2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

C15H11Cl2FN2OS3 — CID 41124703

IUPAC2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(F)ccc21
InChIInChI=1S/C15H11Cl2FN2OS3/c1-22-5-4-20-10-3-2-8(18)6-11(10)23-15(20)19-14(21)9-7-12(16)24-13(9)17/h2-3,6-7H,4-5H2,1H3/b19-15-
InChIKeyDDIRGSDJNUKVPV-CYVLTUHYSA-N
MW421.37 g/mol
LogP5.31
Rot. Bonds4

About 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide

2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (PubChem CID 41124703) has the molecular formula C15H11Cl2FN2OS3 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
PubChem CID41124703
Molecular FormulaC15H11Cl2FN2OS3
Molecular Weight421.37 g/mol
Exact Mass419.94
IUPAC Name2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(F)ccc21
InChIInChI=1S/C15H11Cl2FN2OS3/c1-22-5-4-20-10-3-2-8(18)6-11(10)23-15(20)19-14(21)9-7-12(16)24-13(9)17/h2-3,6-7H,4-5H2,1H3/b19-15-
InChIKeyDDIRGSDJNUKVPV-CYVLTUHYSA-N
XLogP5.31
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4569573
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 30680520
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880160
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2,5-dimethylbenzamide
CID 41124563
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)sulfonylacetamide
CID 41124735
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-(3-fluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699997
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The IUPAC name of 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide (CID 41124703) is 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is CSCCn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cc(F)ccc21.
What is the InChIKey of 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
The InChIKey is DDIRGSDJNUKVPV-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2OS3/c1-22-5-4-20-10-3-2-8(18)6-11(10)23-15(20)19-14(21)9-7-12(16)24-13(9)17/h2-3,6-7H,4-5H2,1H3/b19-15-.
What are the key properties of 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide?
2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide has a molecular weight of 421.37 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide is sourced from PubChem (CID 41124703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).