ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H37N3O5S — CID 98094397

IUPACethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCC)c(OCC)c2)N2C(=O)/C(=C\c3c(C)n(C(C)C)c4ccccc34)S[C@H]2N=C1C
InChIInChI=1S/C33H37N3O5S/c1-8-39-26-16-15-22(17-27(26)40-9-2)30-29(32(38)41-10-3)20(6)34-33-36(30)31(37)28(42-33)18-24-21(7)35(19(4)5)25-14-12-11-13-23(24)25/h11-19,33H,8-10H2,1-7H3/b28-18+/t33-/m0/s1
InChIKeyHBGIVKFNDCFJQL-SGXTZUPASA-N
MW587.74 g/mol
LogP6.98
Rot. Bonds9

About ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094397) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98094397
Molecular FormulaC33H37N3O5S
Molecular Weight587.74 g/mol
Exact Mass587.25
IUPAC Nameethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OCC)c(OCC)c2)N2C(=O)/C(=C\c3c(C)n(C(C)C)c4ccccc34)S[C@H]2N=C1C
InChIInChI=1S/C33H37N3O5S/c1-8-39-26-16-15-22(17-27(26)40-9-2)30-29(32(38)41-10-3)20(6)34-33-36(30)31(37)28(42-33)18-24-21(7)35(19(4)5)25-14-12-11-13-23(24)25/h11-19,33H,8-10H2,1-7H3/b28-18+/t33-/m0/s1
InChIKeyHBGIVKFNDCFJQL-SGXTZUPASA-N
XLogP6.98
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094397) is ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccc(OCC)c(OCC)c2)N2C(=O)/C(=C\c3c(C)n(C(C)C)c4ccccc34)S[C@H]2N=C1C.
What is the InChIKey of ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HBGIVKFNDCFJQL-SGXTZUPASA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-8-39-26-16-15-22(17-27(26)40-9-2)30-29(32(38)41-10-3)20(6)34-33-36(30)31(37)28(42-33)18-24-21(7)35(19(4)5)25-14-12-11-13-23(24)25/h11-19,33H,8-10H2,1-7H3/b28-18+/t33-/m0/s1.
What are the key properties of ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.74 g/mol, XLogP of 6.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,8aS)-5-(3,4-diethoxyphenyl)-7-methyl-2-[(2-methyl-1-propan-2-ylindol-3-yl)methylidene]-3-oxo-8aH-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).