ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

C18H15N3O3S2 — CID 7110016

IUPACethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(OC)cc4s3)sc2c1
InChIInChI=1S/C18H15N3O3S2/c1-3-24-16(22)10-4-6-12-14(8-10)25-17(19-12)21-18-20-13-7-5-11(23-2)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,19,20,21)
InChIKeyRPZCDJHLCJWPDN-UHFFFAOYSA-N
MW385.47 g/mol
LogP4.83
Rot. Bonds5

About ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 7110016) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID7110016
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Nameethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(Nc3nc4ccc(OC)cc4s3)sc2c1
InChIInChI=1S/C18H15N3O3S2/c1-3-24-16(22)10-4-6-12-14(8-10)25-17(19-12)21-18-20-13-7-5-11(23-2)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,19,20,21)
InChIKeyRPZCDJHLCJWPDN-UHFFFAOYSA-N
XLogP4.83
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate (CID 7110016) is ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(Nc3nc4ccc(OC)cc4s3)sc2c1.
What is the InChIKey of ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RPZCDJHLCJWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c1-3-24-16(22)10-4-6-12-14(8-10)25-17(19-12)21-18-20-13-7-5-11(23-2)9-15(13)26-18/h4-9H,3H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7110016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).