methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C20H20N2O4S — CID 8612459

IUPACmethyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(OC)ccc21
InChIInChI=1S/C20H20N2O4S/c1-13-6-4-5-7-15(13)19(24)21-20-22(11-10-18(23)26-3)16-9-8-14(25-2)12-17(16)27-20/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyYEENSZMOQRMQTK-MRCUWXFGSA-N
MW384.46 g/mol
LogP3.32
Rot. Bonds5

About methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612459) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612459
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namemethyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(OC)ccc21
InChIInChI=1S/C20H20N2O4S/c1-13-6-4-5-7-15(13)19(24)21-20-22(11-10-18(23)26-3)16-9-8-14(25-2)12-17(16)27-20/h4-9,12H,10-11H2,1-3H3/b21-20-
InChIKeyYEENSZMOQRMQTK-MRCUWXFGSA-N
XLogP3.32
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612649
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611851
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612473
methyl 2-[2-(2-chlorobenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 3389969
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388
2-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146349
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8612459) is methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2cc(OC)ccc21.
What is the InChIKey of methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is YEENSZMOQRMQTK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-13-6-4-5-7-15(13)19(24)21-20-22(11-10-18(23)26-3)16-9-8-14(25-2)12-17(16)27-20/h4-9,12H,10-11H2,1-3H3/b21-20-.
What are the key properties of methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 384.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).