ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

C27H29N3O5S — CID 4126008

IUPACethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2nc3ccc(OCC)cc3s2)c1C
InChIInChI=1S/C27H29N3O5S/c1-5-34-20-11-12-22-24(15-20)36-27(28-22)29-25(31)13-14-30-17(3)21(26(32)35-6-2)16-23(30)18-7-9-19(33-4)10-8-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,28,29,31)
InChIKeyFDIFTCCESLNPJO-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.69
Rot. Bonds10

About ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 4126008) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
PubChem CID4126008
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Nameethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2nc3ccc(OCC)cc3s2)c1C
InChIInChI=1S/C27H29N3O5S/c1-5-34-20-11-12-22-24(15-20)36-27(28-22)29-25(31)13-14-30-17(3)21(26(32)35-6-2)16-23(30)18-7-9-19(33-4)10-8-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,28,29,31)
InChIKeyFDIFTCCESLNPJO-UHFFFAOYSA-N
XLogP5.69
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate with MolForge

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Related Compounds

4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
N-(6-Methoxy-benzothiazol-2-yl)-3-(2-oxo-2H-chromen-3-yl)-benzamide
CID 1392245
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 2677091
N-(6-methoxybenzo[d]thiazol-2-yl)-4-(4-(prop-2-yn-1-yloxy)benzoyl)benzamide
CID 110876891
4-benzoyl-N-(6-propoxybenzo[d]thiazol-2-yl)benzamide
CID 117940920
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-phenylmethoxybenzamide
CID 117948108
4-methoxy-N-[4-[[[6-(2-morpholin-4-ylethoxy)-1,3-benzothiazol-2-yl]amino]methyl]phenyl]benzamide
CID 137659452
Ethyl 3-[[5-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]carbamoylamino]benzoate
CID 141735091
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 750458
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[[3-(2-furanylmethyl)-4-oxo-2-quinazolinyl]thio]acetamide
CID 647591

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate (CID 4126008) is ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(OC)cc2)n(CCC(=O)Nc2nc3ccc(OCC)cc3s2)c1C.
What is the InChIKey of ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is FDIFTCCESLNPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-5-34-20-11-12-22-24(15-20)36-27(28-22)29-25(31)13-14-30-17(3)21(26(32)35-6-2)16-23(30)18-7-9-19(33-4)10-8-18/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,28,29,31).
What are the key properties of ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 4126008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).