methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate

C24H27ClN2O4S2 — CID 58966347

IUPACmethyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate
SMILESCCCCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(Cl)s3)cs2)cc1
InChIInChI=1S/C24H27ClN2O4S2/c1-3-4-5-6-7-8-15-31-18-11-9-17(10-12-18)27(22(28)23(29)30-2)24-26-19(16-32-24)20-13-14-21(25)33-20/h9-14,16H,3-8,15H2,1-2H3
InChIKeyWOBUBTJOQDBDSA-UHFFFAOYSA-N
MW507.08 g/mol
LogP7.10
Rot. Bonds11

About methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate

methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate (PubChem CID 58966347) has the molecular formula C24H27ClN2O4S2 and a molecular weight of 507.08 g/mol. Its IUPAC name is methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate
PubChem CID58966347
Molecular FormulaC24H27ClN2O4S2
Molecular Weight507.08 g/mol
Exact Mass506.11
IUPAC Namemethyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate
SMILESCCCCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(Cl)s3)cs2)cc1
InChIInChI=1S/C24H27ClN2O4S2/c1-3-4-5-6-7-8-15-31-18-11-9-17(10-12-18)27(22(28)23(29)30-2)24-26-19(16-32-24)20-13-14-21(25)33-20/h9-14,16H,3-8,15H2,1-2H3
InChIKeyWOBUBTJOQDBDSA-UHFFFAOYSA-N
XLogP7.10
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hexoxyphenyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)urea
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methyl N-fluoro-N-(4-octoxyphenyl)carbamate
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N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-(4-nonylsulfanylphenyl)prop-2-enamide
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N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-butoxybenzamide
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1-methoxy-4-tetradecoxybenzene
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1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate (CID 58966347) is methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate is CCCCCCCCOc1ccc(N(C(=O)C(=O)OC)c2nc(-c3ccc(Cl)s3)cs2)cc1.
What is the InChIKey of methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate?
The InChIKey is WOBUBTJOQDBDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4S2/c1-3-4-5-6-7-8-15-31-18-11-9-17(10-12-18)27(22(28)23(29)30-2)24-26-19(16-32-24)20-13-14-21(25)33-20/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate?
methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate has a molecular weight of 507.08 g/mol, XLogP of 7.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoacetate is sourced from PubChem (CID 58966347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).