methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate

C19H14ClN3O3S2 — CID 41204731

IUPACmethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C19H14ClN3O3S2/c1-10-11(20)7-8-14-16(10)23(9-15(24)26-2)19(28-14)22-17(25)18-21-12-5-3-4-6-13(12)27-18/h3-8H,9H2,1-2H3/b22-19-
InChIKeyPAJATEAEJZCTLC-QOCHGBHMSA-N
MW431.93 g/mol
LogP4.19
Rot. Bonds3

About methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204731) has the molecular formula C19H14ClN3O3S2 and a molecular weight of 431.93 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41204731
Molecular FormulaC19H14ClN3O3S2
Molecular Weight431.93 g/mol
Exact Mass431.02
IUPAC Namemethyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C19H14ClN3O3S2/c1-10-11(20)7-8-14-16(10)23(9-15(24)26-2)19(28-14)22-17(25)18-21-12-5-3-4-6-13(12)27-18/h3-8H,9H2,1-2H3/b22-19-
InChIKeyPAJATEAEJZCTLC-QOCHGBHMSA-N
XLogP4.19
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 3670199
methyl 2-[5-chloro-2-(3-methoxynaphthalene-2-carbonyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41205120
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533
N-[4-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-2-carboxamide
CID 7152970
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 7153664
methyl 2-[5-chloro-4-methyl-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204659
methyl 2-[5-chloro-4-methyl-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43942198
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
methyl 2-[5-chloro-4-methyl-2-(4-pentoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43942142
methyl 2-[5-chloro-2-[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942332
methyl 2-[2-(2,5-dichlorobenzoyl)imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41204780
ethyl 2-[2-(4-acetylbenzoyl)imino-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 41203902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate (CID 41204731) is methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is PAJATEAEJZCTLC-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H14ClN3O3S2/c1-10-11(20)7-8-14-16(10)23(9-15(24)26-2)19(28-14)22-17(25)18-21-12-5-3-4-6-13(12)27-18/h3-8H,9H2,1-2H3/b22-19-.
What are the key properties of methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 431.93 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-5-chloro-4-methyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).