2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid

C20H18Cl2N2O4S — CID 89461827

IUPAC2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)c(Cl)c1)n2C(CC)C(=O)O
InChIInChI=1S/C20H18Cl2N2O4S/c1-3-15(19(26)27)24-16-8-6-12(28-4-2)10-17(16)29-20(24)23-18(25)11-5-7-13(21)14(22)9-11/h5-10,15H,3-4H2,1-2H3,(H,26,27)/b23-20-
InChIKeyBZTGTBSNTGELRU-ATJXCDBQSA-N
MW453.35 g/mol
LogP5.19
Rot. Bonds6

About 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461827) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461827
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC Name2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)c(Cl)c1)n2C(CC)C(=O)O
InChIInChI=1S/C20H18Cl2N2O4S/c1-3-15(19(26)27)24-16-8-6-12(28-4-2)10-17(16)29-20(24)23-18(25)11-5-7-13(21)14(22)9-11/h5-10,15H,3-4H2,1-2H3,(H,26,27)/b23-20-
InChIKeyBZTGTBSNTGELRU-ATJXCDBQSA-N
XLogP5.19
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 131741782
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
CID 89461943
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-chloro-N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984447
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid (CID 89461827) is 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)c(Cl)c1)n2C(CC)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is BZTGTBSNTGELRU-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-3-15(19(26)27)24-16-8-6-12(28-4-2)10-17(16)29-20(24)23-18(25)11-5-7-13(21)14(22)9-11/h5-10,15H,3-4H2,1-2H3,(H,26,27)/b23-20-.
What are the key properties of 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 453.35 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).