2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid

C35H37N3O5S — CID 11157791

IUPAC2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(-c3nc(CN(C(=O)C=C(C)C)c4ccc(O)c(C(=O)O)c4)cs3)cc2)cc1
InChIInChI=1S/C35H37N3O5S/c1-4-5-6-7-24-8-10-25(11-9-24)20-36-33(41)26-12-14-27(15-13-26)34-37-28(22-44-34)21-38(32(40)18-23(2)3)29-16-17-31(39)30(19-29)35(42)43/h8-19,22,39H,4-7,20-21H2,1-3H3,(H,36,41)(H,42,43)
InChIKeyRIEGSJMQHPNZED-UHFFFAOYSA-N
MW611.76 g/mol
LogP7.38
Rot. Bonds13

About 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid

2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid (PubChem CID 11157791) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid
PubChem CID11157791
Molecular FormulaC35H37N3O5S
Molecular Weight611.76 g/mol
Exact Mass611.25
IUPAC Name2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid
SMILESCCCCCc1ccc(CNC(=O)c2ccc(-c3nc(CN(C(=O)C=C(C)C)c4ccc(O)c(C(=O)O)c4)cs3)cc2)cc1
InChIInChI=1S/C35H37N3O5S/c1-4-5-6-7-24-8-10-25(11-9-24)20-36-33(41)26-12-14-27(15-13-26)34-37-28(22-44-34)21-38(32(40)18-23(2)3)29-16-17-31(39)30(19-29)35(42)43/h8-19,22,39H,4-7,20-21H2,1-3H3,(H,36,41)(H,42,43)
InChIKeyRIEGSJMQHPNZED-UHFFFAOYSA-N
XLogP7.38
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.76
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142994839
5-[benzoyl-[(4-heptylphenyl)methyl]amino]-2-hydroxybenzoic acid
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5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]methyl-(4-hexylbenzoyl)amino]-2-hydroxybenzoic acid
CID 11180816
3-[3-cyclopentylpropanoyl-[[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-hydroxybenzoic acid
CID 69329548
2-hydroxy-5-[[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 11433372
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291
2-[4-[[[2-[4-[(4-phenoxyphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11763985
4-(dimethylamino)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 47093407
N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
CID 123663391
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
2-[4-[[[2-[4-(4-phenylbutylcarbamoyl)phenyl]-1,3-thiazol-4-yl]methyl-(3-phenylpropanoyl)amino]methyl]phenoxy]acetic acid
CID 11365843

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid (CID 11157791) is 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid is CCCCCc1ccc(CNC(=O)c2ccc(-c3nc(CN(C(=O)C=C(C)C)c4ccc(O)c(C(=O)O)c4)cs3)cc2)cc1.
What is the InChIKey of 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid?
The InChIKey is RIEGSJMQHPNZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-4-5-6-7-24-8-10-25(11-9-24)20-36-33(41)26-12-14-27(15-13-26)34-37-28(22-44-34)21-38(32(40)18-23(2)3)29-16-17-31(39)30(19-29)35(42)43/h8-19,22,39H,4-7,20-21H2,1-3H3,(H,36,41)(H,42,43).
What are the key properties of 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid?
2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid has a molecular weight of 611.76 g/mol, XLogP of 7.38, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-methylbut-2-enoyl-[[2-[4-[(4-pentylphenyl)methylcarbamoyl]phenyl]-1,3-thiazol-4-yl]methyl]amino]benzoic acid is sourced from PubChem (CID 11157791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).