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

C20H15BrN2O4S2 — CID 2388809

IUPACethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H15BrN2O4S2/c1-2-27-20(24)17-15(12-7-9-13(21)10-8-12)11-28-19(17)22-18-14-5-3-4-6-16(14)29(25,26)23-18/h3-11H,2H2,1H3,(H,22,23)
InChIKeyRJGHPLYRXVTVDX-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.92
Rot. Bonds4

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

ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate (PubChem CID 2388809) has the molecular formula C20H15BrN2O4S2 and a molecular weight of 491.39 g/mol. Its IUPAC name is ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
PubChem CID2388809
Molecular FormulaC20H15BrN2O4S2
Molecular Weight491.39 g/mol
Exact Mass489.97
IUPAC Nameethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C20H15BrN2O4S2/c1-2-27-20(24)17-15(12-7-9-13(21)10-8-12)11-28-19(17)22-18-14-5-3-4-6-16(14)29(25,26)23-18/h3-11H,2H2,1H3,(H,22,23)
InChIKeyRJGHPLYRXVTVDX-UHFFFAOYSA-N
XLogP4.92
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,4-dimethylphenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate
CID 2388787
ethyl 4-(4-bromophenyl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 4180955
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 4-(4-bromophenyl)-2-[[2-(diethylamino)acetyl]amino]thiophene-3-carboxylate
CID 2411943
ethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2361965
ethyl 4-(4-bromophenyl)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)thiophene-3-carboxylate
CID 4549710
ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19729397
ethyl 4-(4-bromophenyl)-2-[(2-naphthalen-1-ylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 4863546
ethyl 4-(4-bromophenyl)-2-[3-(2-propoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 5045682
ethyl 4-(4-bromophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 4095038

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate (CID 2388809) is ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
The InChIKey is RJGHPLYRXVTVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S2/c1-2-27-20(24)17-15(12-7-9-13(21)10-8-12)11-28-19(17)22-18-14-5-3-4-6-16(14)29(25,26)23-18/h3-11H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate?
ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate has a molecular weight of 491.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2388809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).