ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

C19H18N2O3S2 — CID 40694898

IUPACethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1SC)n2C
InChIInChI=1S/C19H18N2O3S2/c1-4-24-18(23)12-9-10-14-16(11-12)26-19(21(14)2)20-17(22)13-7-5-6-8-15(13)25-3/h5-11H,4H2,1-3H3/b20-19-
InChIKeySOKPNQLSGUVOKA-VXPUYCOJSA-N
MW386.50 g/mol
LogP3.88
Rot. Bonds4

About ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 40694898) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID40694898
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Nameethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1SC)n2C
InChIInChI=1S/C19H18N2O3S2/c1-4-24-18(23)12-9-10-14-16(11-12)26-19(21(14)2)20-17(22)13-7-5-6-8-15(13)25-3/h5-11H,4H2,1-3H3/b20-19-
InChIKeySOKPNQLSGUVOKA-VXPUYCOJSA-N
XLogP3.88
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40694887
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
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-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40951838
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3508105
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 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 40694898) is ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1SC)n2C.
What is the InChIKey of ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is SOKPNQLSGUVOKA-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c1-4-24-18(23)12-9-10-14-16(11-12)26-19(21(14)2)20-17(22)13-7-5-6-8-15(13)25-3/h5-11H,4H2,1-3H3/b20-19-.
What are the key properties of ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 40694898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).