ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C21H18N2O4S2 — CID 1190217

IUPACethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H18N2O4S2/c1-3-27-21(24)18-16(14-10-8-13(2)9-11-14)12-28-20(18)22-19-15-6-4-5-7-17(15)29(25,26)23-19/h4-12H,3H2,1-2H3,(H,22,23)
InChIKeyNMIZJKJUCUHEJT-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.46
Rot. Bonds4

About ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 1190217) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID1190217
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Nameethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C21H18N2O4S2/c1-3-27-21(24)18-16(14-10-8-13(2)9-11-14)12-28-20(18)22-19-15-6-4-5-7-17(15)29(25,26)23-19/h4-12H,3H2,1-2H3,(H,22,23)
InChIKeyNMIZJKJUCUHEJT-UHFFFAOYSA-N
XLogP4.46
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 1190217) is ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is NMIZJKJUCUHEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c1-3-27-21(24)18-16(14-10-8-13(2)9-11-14)12-28-20(18)22-19-15-6-4-5-7-17(15)29(25,26)23-19/h4-12H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 1190217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).