[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid

C29H31N3O5S2 — CID 123864992

IUPAC[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid
SMILESCCc1csc(C(CN(c2ccccc2)S(=O)(=O)O)NC(=O)C(Cc2ccccc2)c2cccc(OC)c2)n1
InChIInChI=1S/C29H31N3O5S2/c1-3-23-20-38-29(30-23)27(19-32(39(34,35)36)24-14-8-5-9-15-24)31-28(33)26(17-21-11-6-4-7-12-21)22-13-10-16-25(18-22)37-2/h4-16,18,20,26-27H,3,17,19H2,1-2H3,(H,31,33)(H,34,35,36)
InChIKeyJWIWMXCOXDUHES-UHFFFAOYSA-N
MW565.72 g/mol
LogP5.21
Rot. Bonds12

About [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid

[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid (PubChem CID 123864992) has the molecular formula C29H31N3O5S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid.

Molecular Properties

Compound Name[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid
PubChem CID123864992
Molecular FormulaC29H31N3O5S2
Molecular Weight565.72 g/mol
Exact Mass565.17
IUPAC Name[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid
SMILESCCc1csc(C(CN(c2ccccc2)S(=O)(=O)O)NC(=O)C(Cc2ccccc2)c2cccc(OC)c2)n1
InChIInChI=1S/C29H31N3O5S2/c1-3-23-20-38-29(30-23)27(19-32(39(34,35)36)24-14-8-5-9-15-24)31-28(33)26(17-21-11-6-4-7-12-21)22-13-10-16-25(18-22)37-2/h4-16,18,20,26-27H,3,17,19H2,1-2H3,(H,31,33)(H,34,35,36)
InChIKeyJWIWMXCOXDUHES-UHFFFAOYSA-N
XLogP5.21
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(methoxycarbonylamino)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66695065
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(2-fluorophenyl)-3-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 66704689
4-ethyl-2-[(1S)-1-[[2-(2-methoxyphenyl)-3-phenylpropanoyl]amino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134426266
4-ethyl-2-[(1S)-1-[3-(3-methoxyphenyl)propanoylamino]-2-[4-(sulfinoamino)phenyl]ethyl]-1,3-thiazole
CID 134174169
[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]ethyl]phenyl]sulfamic acid
CID 68695978
[4-[(2S)-2-[[(2S)-2-benzyl-3-ethoxy-3-oxopropanoyl]amino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 24815594
N-[3-(dimethylamino)propyl]-2-(3-methoxyphenyl)-3-phenylpropanamide
CID 110408193
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
[4-[(2S)-2-benzamido-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 46864639
[4-[(2S)-2-[3-(3-chlorophenyl)propanoylamino]-2-(4-ethyl-1,3-thiazol-2-yl)ethyl]phenyl]sulfamic acid
CID 23642291
methyl N-[4-[2-(4-ethyl-1,3-thiazol-2-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]ethyl]phenyl]sulfamate
CID 144710316

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid?
The IUPAC name of [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid (CID 123864992) is [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid.
What is the SMILES notation for [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid?
The canonical SMILES for [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid is CCc1csc(C(CN(c2ccccc2)S(=O)(=O)O)NC(=O)C(Cc2ccccc2)c2cccc(OC)c2)n1.
What is the InChIKey of [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid?
The InChIKey is JWIWMXCOXDUHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5S2/c1-3-23-20-38-29(30-23)27(19-32(39(34,35)36)24-14-8-5-9-15-24)31-28(33)26(17-21-11-6-4-7-12-21)22-13-10-16-25(18-22)37-2/h4-16,18,20,26-27H,3,17,19H2,1-2H3,(H,31,33)(H,34,35,36).
What are the key properties of [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid?
[2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid has a molecular weight of 565.72 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethyl-1,3-thiazol-2-yl)-2-[[2-(3-methoxyphenyl)-3-phenylpropanoyl]amino]ethyl]-phenylsulfamic acid is sourced from PubChem (CID 123864992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).