ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate

C18H18N2O4S2 — CID 8613059

IUPACethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21
InChIInChI=1S/C18H18N2O4S2/c1-3-24-16(21)8-9-20-13-11-12(23-2)6-7-14(13)26-18(20)19-17(22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b19-18-
InChIKeyCXDKBNZUNOBZBJ-HNENSFHCSA-N
MW390.49 g/mol
LogP3.47
Rot. Bonds6

About ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate

ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613059) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8613059
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC Nameethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21
InChIInChI=1S/C18H18N2O4S2/c1-3-24-16(21)8-9-20-13-11-12(23-2)6-7-14(13)26-18(20)19-17(22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b19-18-
InChIKeyCXDKBNZUNOBZBJ-HNENSFHCSA-N
XLogP3.47
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613058
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
ethyl 3-[6-fluoro-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8612750
ethyl 3-[2-(3-fluorobenzoyl)imino-5-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8613045
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613104
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
ethyl 2-[5,6-dimethyl-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 7525017
ethyl 2-[6-ethoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 3410219
methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613141
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7540565

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8613059) is ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is CCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21.
What is the InChIKey of ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is CXDKBNZUNOBZBJ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-3-24-16(21)8-9-20-13-11-12(23-2)6-7-14(13)26-18(20)19-17(22)15-5-4-10-25-15/h4-7,10-11H,3,8-9H2,1-2H3/b19-18-.
What are the key properties of ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 390.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).