2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid

C22H24N2O6S — CID 131741782

IUPAC2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(OC)cc(OC)c1)n2C(CC)C(=O)O
InChIInChI=1S/C22H24N2O6S/c1-5-17(21(26)27)24-18-8-7-14(30-6-2)12-19(18)31-22(24)23-20(25)13-9-15(28-3)11-16(10-13)29-4/h7-12,17H,5-6H2,1-4H3,(H,26,27)/b23-22-
InChIKeyNFXYYCOJDXWNTA-FCQUAONHSA-N
MW444.51 g/mol
LogP3.90
Rot. Bonds8

About 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 131741782) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID131741782
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(OC)cc(OC)c1)n2C(CC)C(=O)O
InChIInChI=1S/C22H24N2O6S/c1-5-17(21(26)27)24-18-8-7-14(30-6-2)12-19(18)31-22(24)23-20(25)13-9-15(28-3)11-16(10-13)29-4/h7-12,17H,5-6H2,1-4H3,(H,26,27)/b23-22-
InChIKeyNFXYYCOJDXWNTA-FCQUAONHSA-N
XLogP3.90
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461827
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
3,5-dimethoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4670224
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43984529
ethyl 2-[6-ethoxy-2-(3,4,5-trimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 3348804
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
3,4,5-trimethoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540621

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid (CID 131741782) is 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid is CCOc1ccc2c(c1)s/c(=N\C(=O)c1cc(OC)cc(OC)c1)n2C(CC)C(=O)O.
What is the InChIKey of 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is NFXYYCOJDXWNTA-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-5-17(21(26)27)24-18-8-7-14(30-6-2)12-19(18)31-22(24)23-20(25)13-9-15(28-3)11-16(10-13)29-4/h7-12,17H,5-6H2,1-4H3,(H,26,27)/b23-22-.
What are the key properties of 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 444.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 131741782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).