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

C20H19ClN2O3S — CID 89461943

IUPAC2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H19ClN2O3S/c1-4-15(19(25)26)23-16-8-11(2)12(3)9-17(16)27-20(23)22-18(24)13-6-5-7-14(21)10-13/h5-10,15H,4H2,1-3H3,(H,25,26)/b22-20-
InChIKeyFXZIYXBDKZOYCI-XDOYNYLZSA-N
MW402.90 g/mol
LogP4.75
Rot. Bonds4

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

2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461943) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461943
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H19ClN2O3S/c1-4-15(19(25)26)23-16-8-11(2)12(3)9-17(16)27-20(23)22-18(24)13-6-5-7-14(21)10-13/h5-10,15H,4H2,1-3H3,(H,25,26)/b22-20-
InChIKeyFXZIYXBDKZOYCI-XDOYNYLZSA-N
XLogP4.75
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid with MolForge

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Related Compounds

3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
2-[2-(3,5-dichlorobenzoyl)imino-7-fluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461624
2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461681
2-[2-(3,4-dichlorobenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461827
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[5,6,7-trifluoro-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461642
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 43984617

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid (CID 89461943) is 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is FXZIYXBDKZOYCI-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-4-15(19(25)26)23-16-8-11(2)12(3)9-17(16)27-20(23)22-18(24)13-6-5-7-14(21)10-13/h5-10,15H,4H2,1-3H3,(H,25,26)/b22-20-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 402.90 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).