ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

C32H38N4O6S2 — CID 4184469

IUPACethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCCCCCCC(=O)/N=c1\sc3cc(C(=O)OCC)ccc3n1C)n2C
InChIInChI=1S/C32H38N4O6S2/c1-5-41-29(39)21-15-17-23-25(19-21)43-31(35(23)3)33-27(37)13-11-9-7-8-10-12-14-28(38)34-32-36(4)24-18-16-22(20-26(24)44-32)30(40)42-6-2/h15-20H,5-14H2,1-4H3/b33-31-,34-32-
InChIKeyPVUIFHZAJQQNBX-WANSBIPISA-N
MW638.81 g/mol
LogP5.82
Rot. Bonds13

About ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate

ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4184469) has the molecular formula C32H38N4O6S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID4184469
Molecular FormulaC32H38N4O6S2
Molecular Weight638.81 g/mol
Exact Mass638.22
IUPAC Nameethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCCCCCCC(=O)/N=c1\sc3cc(C(=O)OCC)ccc3n1C)n2C
InChIInChI=1S/C32H38N4O6S2/c1-5-41-29(39)21-15-17-23-25(19-21)43-31(35(23)3)33-27(37)13-11-9-7-8-10-12-14-28(38)34-32-36(4)24-18-16-22(20-26(24)44-32)30(40)42-6-2/h15-20H,5-14H2,1-4H3/b33-31-,34-32-
InChIKeyPVUIFHZAJQQNBX-WANSBIPISA-N
XLogP5.82
TPSA121.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.81
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(1,3-benzodioxol-5-yl)acetyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 41107961
ethyl 3-methyl-2-(naphthalene-2-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 3595597
ethyl 3-methyl-2-(2-methylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 40694898
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3508105
ethyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 4299732
ethyl 2-(1,3-benzodioxole-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40959673
ethyl 2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 2104949
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
methyl 2-(2-acetylsulfanylacetyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3426440
ethyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5103310
ethyl (2Z)-2-(4-methoxyphenyl)sulfonylimino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 16937397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate (CID 4184469) is ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)CCCCCCCCC(=O)/N=c1\sc3cc(C(=O)OCC)ccc3n1C)n2C.
What is the InChIKey of ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is PVUIFHZAJQQNBX-WANSBIPISA-N. The full InChI is InChI=1S/C32H38N4O6S2/c1-5-41-29(39)21-15-17-23-25(19-21)43-31(35(23)3)33-27(37)13-11-9-7-8-10-12-14-28(38)34-32-36(4)24-18-16-22(20-26(24)44-32)30(40)42-6-2/h15-20H,5-14H2,1-4H3/b33-31-,34-32-.
What are the key properties of ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate?
ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 638.81 g/mol, XLogP of 5.82, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-[(6-ethoxycarbonyl-3-methyl-1,3-benzothiazol-2-ylidene)amino]-10-oxodecanoyl]imino-3-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4184469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).