methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C19H18ClN3O3S — CID 7153786

IUPACmethyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H18ClN3O3S/c1-22(2)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)26-3)17-14(20)5-4-6-15(17)27-19/h4-10H,11H2,1-3H3/b21-19-
InChIKeyZZWJGIJXPCYUKU-VZCXRCSSSA-N
MW403.89 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 7153786) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
PubChem CID7153786
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Namemethyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cccc(Cl)c21
InChIInChI=1S/C19H18ClN3O3S/c1-22(2)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)26-3)17-14(20)5-4-6-15(17)27-19/h4-10H,11H2,1-3H3/b21-19-
InChIKeyZZWJGIJXPCYUKU-VZCXRCSSSA-N
XLogP3.34
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
methyl 2-[4-chloro-2-(2,5-dichlorothiophene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204902
ethyl 2-[2-[4-(dimethylamino)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4111912
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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942093
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 41260572
methyl 4-[(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 2151398
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 41149499
ethyl 2-[4-chloro-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203959
methyl 2-[2-[4-(dimethylsulfamoyl)benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4096768
ethyl 2-[4-chloro-2-[4-(diethylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41203695

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 7153786) is methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cccc(Cl)c21.
What is the InChIKey of methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZZWJGIJXPCYUKU-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-22(2)13-9-7-12(8-10-13)18(25)21-19-23(11-16(24)26-3)17-14(20)5-4-6-15(17)27-19/h4-10H,11H2,1-3H3/b21-19-.
What are the key properties of methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[4-chloro-2-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 403.89 g/mol, XLogP of 3.34, 4 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-[4-(dimethylamino)benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 7153786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).