2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

C28H29N3O4S — CID 71696185

IUPAC2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1
InChIInChI=1S/C28H29N3O4S/c1-35-23-12-4-19(5-13-23)15-29-27(34)24-16-31-17-25(36-28(31)30-24)22-10-8-21(9-11-22)20-6-2-18(3-7-20)14-26(32)33/h4-5,8-13,16-18,20H,2-3,6-7,14-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyWQRFLYULCPLPRM-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.75
Rot. Bonds8

About 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71696185) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
PubChem CID71696185
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
SMILESCOc1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1
InChIInChI=1S/C28H29N3O4S/c1-35-23-12-4-19(5-13-23)15-29-27(34)24-16-31-17-25(36-28(31)30-24)22-10-8-21(9-11-22)20-6-2-18(3-7-20)14-26(32)33/h4-5,8-13,16-18,20H,2-3,6-7,14-15H2,1H3,(H,29,34)(H,32,33)
InChIKeyWQRFLYULCPLPRM-UHFFFAOYSA-N
XLogP5.75
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid (CID 71696185) is 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is COc1ccc(CNC(=O)c2cn3cc(-c4ccc(C5CCC(CC(=O)O)CC5)cc4)sc3n2)cc1.
What is the InChIKey of 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is WQRFLYULCPLPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-35-23-12-4-19(5-13-23)15-29-27(34)24-16-31-17-25(36-28(31)30-24)22-10-8-21(9-11-22)20-6-2-18(3-7-20)14-26(32)33/h4-5,8-13,16-18,20H,2-3,6-7,14-15H2,1H3,(H,29,34)(H,32,33).
What are the key properties of 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 503.62 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-[(4-methoxyphenyl)methylcarbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71696185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).