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

C17H16N2O4S2 — CID 8613058

IUPACmethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21
InChIInChI=1S/C17H16N2O4S2/c1-22-11-5-6-13-12(10-11)19(8-7-15(20)23-2)17(25-13)18-16(21)14-4-3-9-24-14/h3-6,9-10H,7-8H2,1-2H3/b18-17-
InChIKeyDNWOPDWPAPPLNT-ZCXUNETKSA-N
MW376.46 g/mol
LogP3.08
Rot. Bonds5

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

methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8613058) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
PubChem CID8613058
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Namemethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21
InChIInChI=1S/C17H16N2O4S2/c1-22-11-5-6-13-12(10-11)19(8-7-15(20)23-2)17(25-13)18-16(21)14-4-3-9-24-14/h3-6,9-10H,7-8H2,1-2H3/b18-17-
InChIKeyDNWOPDWPAPPLNT-ZCXUNETKSA-N
XLogP3.08
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613059
methyl 3-[5-methoxy-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613017
methyl 3-[5-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613141
methyl 3-[6-methoxy-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612382
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
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
methyl 3-[2-(4-ethoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]propanoate
CID 8612473
ethyl 3-[5-methoxy-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]propanoate
CID 8613104
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7244578
ethyl 3-[5-methoxy-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate (CID 8613058) is methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2cccs2)sc2ccc(OC)cc21.
What is the InChIKey of methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is DNWOPDWPAPPLNT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c1-22-11-5-6-13-12(10-11)19(8-7-15(20)23-2)17(25-13)18-16(21)14-4-3-9-24-14/h3-6,9-10H,7-8H2,1-2H3/b18-17-.
What are the key properties of methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 376.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methoxy-2-(thiophene-2-carbonylimino)-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8613058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).