methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate

C19H18N2O5S — CID 55771449

IUPACmethyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(C(=O)/N=c2\sc3ccccc3n2C)ccc1OC
InChIInChI=1S/C19H18N2O5S/c1-21-13-6-4-5-7-16(13)27-19(21)20-18(23)12-8-9-14(24-2)15(10-12)26-11-17(22)25-3/h4-10H,11H2,1-3H3/b20-19-
InChIKeyIDNFDAYNAZQUEW-VXPUYCOJSA-N
MW386.43 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate

methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate (PubChem CID 55771449) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
PubChem CID55771449
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Namemethyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(C(=O)/N=c2\sc3ccccc3n2C)ccc1OC
InChIInChI=1S/C19H18N2O5S/c1-21-13-6-4-5-7-16(13)27-19(21)20-18(23)12-8-9-14(24-2)15(10-12)26-11-17(22)25-3/h4-10H,11H2,1-3H3/b20-19-
InChIKeyIDNFDAYNAZQUEW-VXPUYCOJSA-N
XLogP2.54
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 40996647
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151078
3,4-diethoxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980184
2-(2-fluorophenoxy)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7942923
(E)-N-[(Z)-1-(3,4-dimethoxyphenyl)propylideneamino]-3-methyl-1,3-benzothiazol-2-imine
CID 6536246
2-(4-methoxy-3-methylphenyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16848042
methyl 2-[6-bromo-2-(3,4-dimethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4080596
3,4-dimethoxy-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3474147
methyl 2-[2-(3,4-dimethoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997239
4-(methylamino)-N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 7892459
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate (CID 55771449) is methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate is COC(=O)COc1cc(C(=O)/N=c2\sc3ccccc3n2C)ccc1OC.
What is the InChIKey of methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate?
The InChIKey is IDNFDAYNAZQUEW-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-21-13-6-4-5-7-16(13)27-19(21)20-18(23)12-8-9-14(24-2)15(10-12)26-11-17(22)25-3/h4-10H,11H2,1-3H3/b20-19-.
What are the key properties of methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate?
methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate has a molecular weight of 386.43 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methoxy-5-[(3-methyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenoxy]acetate is sourced from PubChem (CID 55771449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).