ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate

C17H15N3O2S4 — CID 43969036

IUPACethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(SC)cccc3s2)c(SC#N)c1C
InChIInChI=1S/C17H15N3O2S4/c1-4-22-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-12-10(23-3)6-5-7-11(12)25-17/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKPMSRCWQKXYWQD-UHFFFAOYSA-N
MW421.59 g/mol
LogP5.88
Rot. Bonds6

About ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate

ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate (PubChem CID 43969036) has the molecular formula C17H15N3O2S4 and a molecular weight of 421.59 g/mol. Its IUPAC name is ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate
PubChem CID43969036
Molecular FormulaC17H15N3O2S4
Molecular Weight421.59 g/mol
Exact Mass421.00
IUPAC Nameethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate
SMILESCCOC(=O)c1sc(Nc2nc3c(SC)cccc3s2)c(SC#N)c1C
InChIInChI=1S/C17H15N3O2S4/c1-4-22-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-12-10(23-3)6-5-7-11(12)25-17/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKPMSRCWQKXYWQD-UHFFFAOYSA-N
XLogP5.88
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[(5-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 7513130
ethyl 3-methyl-5-[(4-methylsulfanylbenzoyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 7565388
ethyl 3-methyl-5-[(5-methylfuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 158408319
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41151723
ethyl 5-[(4-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41044609
ethyl 5-[4-(4-methoxyphenyl)sulfanylbutanoylamino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41086479
ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 7615226
2-(4-methoxyphenyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide
CID 8719256
ethyl 5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 23820887
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate (CID 43969036) is ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate is CCOC(=O)c1sc(Nc2nc3c(SC)cccc3s2)c(SC#N)c1C.
What is the InChIKey of ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate?
The InChIKey is KPMSRCWQKXYWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S4/c1-4-22-16(21)14-9(2)13(24-8-18)15(26-14)20-17-19-12-10(23-3)6-5-7-11(12)25-17/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate?
ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate has a molecular weight of 421.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4-thiocyanatothiophene-2-carboxylate is sourced from PubChem (CID 43969036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).