ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C19H13ClN2O3S2 — CID 3378109

IUPACethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIInChI=1S/C19H13ClN2O3S2/c1-2-25-18(24)10-7-8-12-14(9-10)27-19(21-12)22-17(23)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeySLYOGYWKEQPXBU-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.59
Rot. Bonds4

About ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 3378109) has the molecular formula C19H13ClN2O3S2 and a molecular weight of 416.91 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID3378109
Molecular FormulaC19H13ClN2O3S2
Molecular Weight416.91 g/mol
Exact Mass416.01
IUPAC Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1
InChIInChI=1S/C19H13ClN2O3S2/c1-2-25-18(24)10-7-8-12-14(9-10)27-19(21-12)22-17(23)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,2H2,1H3,(H,21,22,23)
InChIKeySLYOGYWKEQPXBU-UHFFFAOYSA-N
XLogP5.59
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(2-acetamido-1,3-benzothiazol-6-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 1010853
propan-2-yl 2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128279
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
CID 9228140
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 43854833
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
4-[(6-chloro-1,3-benzothiazol-2-yl)carbamoyl]-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoic acid
CID 155569657
ethyl 2-[(4-chlorophenyl)methylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080688
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 3378109) is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1.
What is the InChIKey of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SLYOGYWKEQPXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O3S2/c1-2-25-18(24)10-7-8-12-14(9-10)27-19(21-12)22-17(23)16-15(20)11-5-3-4-6-13(11)26-16/h3-9H,2H2,1H3,(H,21,22,23).
What are the key properties of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 416.91 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3378109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).