2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate

C46H40N4O7S4 — CID 174169097

IUPAC2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(COc1c(C)cccc1-c1nc2ccccc2s1)(COc1c(OC)cccc1-c1nc2ccccc2s1)CSc1nc2ccccc2s1
InChIInChI=1S/C46H40N4O7S4/c1-4-39(51)54-24-23-47-44(52)57-27-46(28-58-45-50-34-18-7-10-22-38(34)61-45,25-55-40-29(2)13-11-14-30(40)42-48-32-16-5-8-20-36(32)59-42)26-56-41-31(15-12-19-35(41)53-3)43-49-33-17-6-9-21-37(33)60-43/h4-22H,1,23-28H2,2-3H3,(H,47,52)
InChIKeyMYLHNUCROABKNH-UHFFFAOYSA-N
MW889.12 g/mol
LogP10.86
Rot. Bonds18

About 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate

2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate (PubChem CID 174169097) has the molecular formula C46H40N4O7S4 and a molecular weight of 889.12 g/mol. Its IUPAC name is 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate
PubChem CID174169097
Molecular FormulaC46H40N4O7S4
Molecular Weight889.12 g/mol
Exact Mass888.18
IUPAC Name2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)OCC(COc1c(C)cccc1-c1nc2ccccc2s1)(COc1c(OC)cccc1-c1nc2ccccc2s1)CSc1nc2ccccc2s1
InChIInChI=1S/C46H40N4O7S4/c1-4-39(51)54-24-23-47-44(52)57-27-46(28-58-45-50-34-18-7-10-22-38(34)61-45,25-55-40-29(2)13-11-14-30(40)42-48-32-16-5-8-20-36(32)59-42)26-56-41-31(15-12-19-35(41)53-3)43-49-33-17-6-9-21-37(33)60-43/h4-22H,1,23-28H2,2-3H3,(H,47,52)
InChIKeyMYLHNUCROABKNH-UHFFFAOYSA-N
XLogP10.86
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.12
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate with MolForge

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Related Compounds

2-[[2-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-[(4-thianthren-1-ylphenyl)sulfanylmethyl]butoxy]carbonylamino]ethyl prop-2-enoate
CID 176804801
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-[[2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(3-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 170671997
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-2-(2-methylphenoxy)acetamide
CID 3117821
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 159132459
2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate
CID 129146688
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2235183
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 5438923
2-[[2-[(3-dibenzothiophen-4-ylphenyl)carbamoyloxymethyl]-3-(3-dibenzothiophen-4-ylphenyl)sulfanyl-2-[(2-dibenzothiophen-4-ylphenyl)sulfanylmethyl]propoxy]carbonylamino]ethyl prop-2-enoate
CID 176804796
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(2-methylphenoxy)acetamide
CID 1396043

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate (CID 174169097) is 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)OCC(COc1c(C)cccc1-c1nc2ccccc2s1)(COc1c(OC)cccc1-c1nc2ccccc2s1)CSc1nc2ccccc2s1.
What is the InChIKey of 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate?
The InChIKey is MYLHNUCROABKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N4O7S4/c1-4-39(51)54-24-23-47-44(52)57-27-46(28-58-45-50-34-18-7-10-22-38(34)61-45,25-55-40-29(2)13-11-14-30(40)42-48-32-16-5-8-20-36(32)59-42)26-56-41-31(15-12-19-35(41)53-3)43-49-33-17-6-9-21-37(33)60-43/h4-22H,1,23-28H2,2-3H3,(H,47,52).
What are the key properties of 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate?
2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate has a molecular weight of 889.12 g/mol, XLogP of 10.86, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(1,3-benzothiazol-2-yl)-6-methoxyphenoxy]methyl]-2-[[2-(1,3-benzothiazol-2-yl)-6-methylphenoxy]methyl]-3-(1,3-benzothiazol-2-ylsulfanyl)propoxy]carbonylamino]ethyl prop-2-enoate is sourced from PubChem (CID 174169097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).