5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid

C23H24N2O3S2 — CID 22170438

IUPAC5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2cnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1C(=O)O
InChIInChI=1S/C23H24N2O3S2/c1-14-5-10-17(11-19(14)21(27)28)29-13-18-12-24-22(30-18)25-20(26)15-6-8-16(9-7-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyUEFOGDMWDWPDHD-UHFFFAOYSA-N
MW440.59 g/mol
LogP5.99
Rot. Bonds6

About 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid

5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid (PubChem CID 22170438) has the molecular formula C23H24N2O3S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid
PubChem CID22170438
Molecular FormulaC23H24N2O3S2
Molecular Weight440.59 g/mol
Exact Mass440.12
IUPAC Name5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2cnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1C(=O)O
InChIInChI=1S/C23H24N2O3S2/c1-14-5-10-17(11-19(14)21(27)28)29-13-18-12-24-22(30-18)25-20(26)15-6-8-16(9-7-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,27,28)(H,24,25,26)
InChIKeyUEFOGDMWDWPDHD-UHFFFAOYSA-N
XLogP5.99
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid (CID 22170438) is 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid is Cc1ccc(SCc2cnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1C(=O)O.
What is the InChIKey of 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid?
The InChIKey is UEFOGDMWDWPDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S2/c1-14-5-10-17(11-19(14)21(27)28)29-13-18-12-24-22(30-18)25-20(26)15-6-8-16(9-7-15)23(2,3)4/h5-12H,13H2,1-4H3,(H,27,28)(H,24,25,26).
What are the key properties of 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid?
5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid has a molecular weight of 440.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-tert-butylbenzoyl)amino]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 22170438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).