ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

C22H18N2O3S — CID 3595597

IUPACethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc3ccccc3c1)n2C
InChIInChI=1S/C22H18N2O3S/c1-3-27-21(26)17-10-11-18-19(13-17)28-22(24(18)2)23-20(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3/b23-22-
InChIKeyQDXPBVBBBWBHDM-FCQUAONHSA-N
MW390.46 g/mol
LogP4.31
Rot. Bonds3

About ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate

ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (PubChem CID 3595597) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
PubChem CID3595597
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Nameethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc3ccccc3c1)n2C
InChIInChI=1S/C22H18N2O3S/c1-3-27-21(26)17-10-11-18-19(13-17)28-22(24(18)2)23-20(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3/b23-22-
InChIKeyQDXPBVBBBWBHDM-FCQUAONHSA-N
XLogP4.31
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
ethyl 2-(1,3-benzodioxole-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40959673
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 40694898
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3508105
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4184469
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
ethyl 3-methyl-2-(4-morpholin-4-ylsulfonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2152619
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
ethyl 2-[3-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 121042054
methyl 2-(4-benzylbenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4057633
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate (CID 3595597) is ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc3ccccc3c1)n2C.
What is the InChIKey of ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is QDXPBVBBBWBHDM-FCQUAONHSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-3-27-21(26)17-10-11-18-19(13-17)28-22(24(18)2)23-20(25)16-9-8-14-6-4-5-7-15(14)12-16/h4-13H,3H2,1-2H3/b23-22-.
What are the key properties of ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate?
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3595597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).