methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C15H9Cl3N2O3S2 — CID 41204902

IUPACmethyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(Cl)c21
InChIInChI=1S/C15H9Cl3N2O3S2/c1-23-11(21)6-20-12-8(16)3-2-4-9(12)24-15(20)19-14(22)7-5-10(17)25-13(7)18/h2-5H,6H2,1H3/b19-15-
InChIKeyPJJAPDLIKKKNSH-CYVLTUHYSA-N
MW435.74 g/mol
LogP4.64
Rot. Bonds3

About methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204902) has the molecular formula C15H9Cl3N2O3S2 and a molecular weight of 435.74 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID41204902
Molecular FormulaC15H9Cl3N2O3S2
Molecular Weight435.74 g/mol
Exact Mass433.91
IUPAC Namemethyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(Cl)c21
InChIInChI=1S/C15H9Cl3N2O3S2/c1-23-11(21)6-20-12-8(16)3-2-4-9(12)24-15(20)19-14(22)7-5-10(17)25-13(7)18/h2-5H,6H2,1H3/b19-15-
InChIKeyPJJAPDLIKKKNSH-CYVLTUHYSA-N
XLogP4.64
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 41204898
methyl 2-[2-(2,5-dichlorothiophene-3-carbonyl)imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 4564753
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
methyl 2-[4-chloro-2-(cyclopropanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153708
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7153786
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
2,5-dichloro-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)thiophene-3-carboxamide
CID 4055620
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
methyl 2-[2-(2,4-dichlorobenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204638
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
methyl 2-[4-chloro-2-[2-(4-chlorophenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204794

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204902) is methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cc(Cl)sc2Cl)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PJJAPDLIKKKNSH-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O3S2/c1-23-11(21)6-20-12-8(16)3-2-4-9(12)24-15(20)19-14(22)7-5-10(17)25-13(7)18/h2-5H,6H2,1H3/b19-15-.
What are the key properties of methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 435.74 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).