methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate

C17H15N3O3S — CID 121080649

IUPACmethyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1
InChIInChI=1S/C17H15N3O3S/c1-10-4-3-5-12(8-10)18-16(22)20-17-19-13-7-6-11(15(21)23-2)9-14(13)24-17/h3-9H,1-2H3,(H2,18,19,20,22)
InChIKeyBWFSRZKESPNBDO-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.04
Rot. Bonds3

About methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate

methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate (PubChem CID 121080649) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
PubChem CID121080649
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Namemethyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1
InChIInChI=1S/C17H15N3O3S/c1-10-4-3-5-12(8-10)18-16(22)20-17-19-13-7-6-11(15(21)23-2)9-14(13)24-17/h3-9H,1-2H3,(H2,18,19,20,22)
InChIKeyBWFSRZKESPNBDO-UHFFFAOYSA-N
XLogP4.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate (CID 121080649) is methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1.
What is the InChIKey of methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is BWFSRZKESPNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10-4-3-5-12(8-10)18-16(22)20-17-19-13-7-6-11(15(21)23-2)9-14(13)24-17/h3-9H,1-2H3,(H2,18,19,20,22).
What are the key properties of methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 341.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 121080649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).