3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid

C30H29N3O4S — CID 123364845

IUPAC3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid
SMILESC=CC(c1ccccc1)C(CC(=O)O)C(=O)N(CC)c1nc(-c2ccccc2-c2ccc(OC)nc2)cs1
InChIInChI=1S/C30H29N3O4S/c1-4-22(20-11-7-6-8-12-20)25(17-28(34)35)29(36)33(5-2)30-32-26(19-38-30)24-14-10-9-13-23(24)21-15-16-27(37-3)31-18-21/h4,6-16,18-19,22,25H,1,5,17H2,2-3H3,(H,34,35)
InChIKeyKFRZUDCEJKSTEE-UHFFFAOYSA-N
MW527.65 g/mol
LogP6.29
Rot. Bonds11

About 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid

3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid (PubChem CID 123364845) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid.

Molecular Properties

Compound Name3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid
PubChem CID123364845
Molecular FormulaC30H29N3O4S
Molecular Weight527.65 g/mol
Exact Mass527.19
IUPAC Name3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid
SMILESC=CC(c1ccccc1)C(CC(=O)O)C(=O)N(CC)c1nc(-c2ccccc2-c2ccc(OC)nc2)cs1
InChIInChI=1S/C30H29N3O4S/c1-4-22(20-11-7-6-8-12-20)25(17-28(34)35)29(36)33(5-2)30-32-26(19-38-30)24-14-10-9-13-23(24)21-15-16-27(37-3)31-18-21/h4,6-16,18-19,22,25H,1,5,17H2,2-3H3,(H,34,35)
InChIKeyKFRZUDCEJKSTEE-UHFFFAOYSA-N
XLogP6.29
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid?
The IUPAC name of 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid (CID 123364845) is 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid.
What is the SMILES notation for 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid?
The canonical SMILES for 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid is C=CC(c1ccccc1)C(CC(=O)O)C(=O)N(CC)c1nc(-c2ccccc2-c2ccc(OC)nc2)cs1.
What is the InChIKey of 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid?
The InChIKey is KFRZUDCEJKSTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-4-22(20-11-7-6-8-12-20)25(17-28(34)35)29(36)33(5-2)30-32-26(19-38-30)24-14-10-9-13-23(24)21-15-16-27(37-3)31-18-21/h4,6-16,18-19,22,25H,1,5,17H2,2-3H3,(H,34,35).
What are the key properties of 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid?
3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid has a molecular weight of 527.65 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[2-(6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-4-phenylhex-5-enoic acid is sourced from PubChem (CID 123364845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).