methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate

C22H17N3O3S — CID 20590571

IUPACmethyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(C(=O)c3ccc4ccccc4c3)s2)c1
InChIInChI=1S/C22H17N3O3S/c1-28-21(27)16-7-4-8-17(12-16)24-22-25-20(23)19(29-22)18(26)15-10-9-13-5-2-3-6-14(13)11-15/h2-12H,23H2,1H3,(H,24,25)
InChIKeyLERBGDYDSFHHDC-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate

methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 20590571) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID20590571
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Namemethyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(C(=O)c3ccc4ccccc4c3)s2)c1
InChIInChI=1S/C22H17N3O3S/c1-28-21(27)16-7-4-8-17(12-16)24-22-25-20(23)19(29-22)18(26)15-10-9-13-5-2-3-6-14(13)11-15/h2-12H,23H2,1H3,(H,24,25)
InChIKeyLERBGDYDSFHHDC-UHFFFAOYSA-N
XLogP4.64
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate (CID 20590571) is methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(N)c(C(=O)c3ccc4ccccc4c3)s2)c1.
What is the InChIKey of methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is LERBGDYDSFHHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-28-21(27)16-7-4-8-17(12-16)24-22-25-20(23)19(29-22)18(26)15-10-9-13-5-2-3-6-14(13)11-15/h2-12H,23H2,1H3,(H,24,25).
What are the key properties of methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate?
methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 403.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 20590571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).