methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate

C21H22N2O5S — CID 8612473

IUPACmethyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C21H22N2O5S/c1-4-28-15-7-5-14(6-8-15)20(25)22-21-23(12-11-19(24)27-3)17-10-9-16(26-2)13-18(17)29-21/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyYWHXFWOHPHXCSB-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.41
Rot. Bonds7

About methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8612473) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
PubChem CID8612473
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
SMILESCCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC(=O)OC)cc1
InChIInChI=1S/C21H22N2O5S/c1-4-28-15-7-5-14(6-8-15)20(25)22-21-23(12-11-19(24)27-3)17-10-9-16(26-2)13-18(17)29-21/h5-10,13H,4,11-12H2,1-3H3/b22-21-
InChIKeyYWHXFWOHPHXCSB-DQRAZIAOSA-N
XLogP3.41
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
ethyl 2-[6-methoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4108676
3,4-diethoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938036
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
methyl 3-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-ethoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612579
ethyl 2-[2-(4-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4146724
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate (CID 8612473) is methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate is CCOc1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is YWHXFWOHPHXCSB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-28-15-7-5-14(6-8-15)20(25)22-21-23(12-11-19(24)27-3)17-10-9-16(26-2)13-18(17)29-21/h5-10,13H,4,11-12H2,1-3H3/b22-21-.
What are the key properties of methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 414.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8612473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).