methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C19H17ClN2O3S2 — CID 40951979

IUPACmethyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C19H17ClN2O3S2/c1-11-4-9-14(20)17-16(11)22(10-15(23)25-2)19(27-17)21-18(24)12-5-7-13(26-3)8-6-12/h4-9H,10H2,1-3H3/b21-19-
InChIKeyDODDJHLCQXJEOX-VZCXRCSSSA-N
MW420.94 g/mol
LogP4.30
Rot. Bonds4

About methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40951979) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID40951979
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC Namemethyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C19H17ClN2O3S2/c1-11-4-9-14(20)17-16(11)22(10-15(23)25-2)19(27-17)21-18(24)12-5-7-13(26-3)8-6-12/h4-9H,10H2,1-3H3/b21-19-
InChIKeyDODDJHLCQXJEOX-VZCXRCSSSA-N
XLogP4.30
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4,7-dimethyl-2-(4-methylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40952204
ethyl 2-[4,7-dichloro-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951873
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
methyl 2-[4,7-dimethoxy-2-(3-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40951869
methyl 2-[2-(4-acetylbenzoyl)imino-4-chloro-1,3-benzothiazol-3-yl]acetate
CID 7153650
N-(7-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40952216
methyl 2-[2-(4-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102297
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7590338
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
N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
CID 40509807

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 40951979) is methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2ccc(SC)cc2)sc2c(Cl)ccc(C)c21.
What is the InChIKey of methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is DODDJHLCQXJEOX-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-11-4-9-14(20)17-16(11)22(10-15(23)25-2)19(27-17)21-18(24)12-5-7-13(26-3)8-6-12/h4-9H,10H2,1-3H3/b21-19-.
What are the key properties of methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 420.94 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-chloro-4-methyl-2-(4-methylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40951979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).