ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C25H30N2O4S2 — CID 30680478

IUPACethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CCSC)cc1
InChIInChI=1S/C25H30N2O4S2/c1-4-6-7-15-31-20-11-8-18(9-12-20)23(28)26-25-27(14-16-32-3)21-13-10-19(17-22(21)33-25)24(29)30-5-2/h8-13,17H,4-7,14-16H2,1-3H3/b26-25-
InChIKeyVGSMMJDGHLOZJQ-QPLCGJKRSA-N
MW486.66 g/mol
LogP5.55
Rot. Bonds11

About ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 30680478) has the molecular formula C25H30N2O4S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID30680478
Molecular FormulaC25H30N2O4S2
Molecular Weight486.66 g/mol
Exact Mass486.16
IUPAC Nameethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CCSC)cc1
InChIInChI=1S/C25H30N2O4S2/c1-4-6-7-15-31-20-11-8-18(9-12-20)23(28)26-25-27(14-16-32-3)21-13-10-19(17-22(21)33-25)24(29)30-5-2/h8-13,17H,4-7,14-16H2,1-3H3/b26-25-
InChIKeyVGSMMJDGHLOZJQ-QPLCGJKRSA-N
XLogP5.55
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
ethyl 2-(4-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125397
ethyl 3-(2-ethoxy-2-oxoethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4188815
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 41126186
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347
4-butoxy-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]benzamide
CID 41126037
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
ethyl 2-(2,6-difluorobenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125446

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 30680478) is ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCCCCOc1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CCSC)cc1.
What is the InChIKey of ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is VGSMMJDGHLOZJQ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H30N2O4S2/c1-4-6-7-15-31-20-11-8-18(9-12-20)23(28)26-25-27(14-16-32-3)21-13-10-19(17-22(21)33-25)24(29)30-5-2/h8-13,17H,4-7,14-16H2,1-3H3/b26-25-.
What are the key properties of ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 486.66 g/mol, XLogP of 5.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylsulfanylethyl)-2-(4-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 30680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).