methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate

C19H19N3O4S — CID 121080666

IUPACmethyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)NCCc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C19H19N3O4S/c1-25-14-6-3-12(4-7-14)9-10-20-18(24)22-19-21-15-8-5-13(17(23)26-2)11-16(15)27-19/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyLHAPRVBQOPHMSY-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 121080666) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID121080666
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)NCCc3ccc(OC)cc3)sc2c1
InChIInChI=1S/C19H19N3O4S/c1-25-14-6-3-12(4-7-14)9-10-20-18(24)22-19-21-15-8-5-13(17(23)26-2)11-16(15)27-19/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,24)
InChIKeyLHAPRVBQOPHMSY-UHFFFAOYSA-N
XLogP3.46
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[2-(4-methoxyphenyl)ethyl]benzamide
CID 91335241
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117089794
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
1-[2-(4-methoxyphenyl)ethyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 30854193
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080688
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate (CID 121080666) is methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)NCCc3ccc(OC)cc3)sc2c1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is LHAPRVBQOPHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-25-14-6-3-12(4-7-14)9-10-20-18(24)22-19-21-15-8-5-13(17(23)26-2)11-16(15)27-19/h3-8,11H,9-10H2,1-2H3,(H2,20,21,22,24).
What are the key properties of methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121080666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).