2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

About 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide

2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (PubChem CID 67137283) has the molecular formula C28H33BrN4O4S and a molecular weight of 601.57 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

Molecular Properties

Compound Name	2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
PubChem CID	67137283
Molecular Formula	C28H33BrN4O4S
Molecular Weight	601.57 g/mol
Exact Mass	600.14
IUPAC Name	2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
SMILES	Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(-c2nccs2)c(OC)c(C(C)(C)C)c1
InChI	InChI=1S/C28H32N4O4S.BrH/c1-7-36-23-12-17-14-32(25(29)18(17)13-19(23)26(34)30-5)15-22(33)16-10-20(27-31-8-9-37-27)24(35-6)21(11-16)28(2,3)4;/h8-13,29H,7,14-15H2,1-6H3,(H,30,34);1H/b29-25-;
InChIKey	PGDYVBPIWNZELS-PKPTZPFZSA-N
XLogP	5.48
TPSA	104.61 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The IUPAC name of 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide (CID 67137283) is 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide.

What is the SMILES notation for 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The canonical SMILES for 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is Br.[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(-c2nccs2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

The InChIKey is PGDYVBPIWNZELS-PKPTZPFZSA-N. The full InChI is InChI=1S/C28H32N4O4S.BrH/c1-7-36-23-12-17-14-32(25(29)18(17)13-19(23)26(34)30-5)15-22(33)16-10-20(27-31-8-9-37-27)24(35-6)21(11-16)28(2,3)4;/h8-13,29H,7,14-15H2,1-6H3,(H,30,34);1H/b29-25-;.

What are the key properties of 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide?

2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide has a molecular weight of 601.57 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-tert-butyl-4-methoxy-5-(1,3-thiazol-2-yl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide is sourced from PubChem (CID 67137283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).