3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide

C23H29N5O5S2 — CID 177095806

About 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide

3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide (PubChem CID 177095806) has the molecular formula C23H29N5O5S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide
• PubChem CID: 177095806
• Molecular Formula: C23H29N5O5S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.16
• IUPAC Name: 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide
• SMILES: CCc1ncsc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OCCC(OC)OC)c2n1C/C=C/CN
• InChI: InChI=1S/C23H29N5O5S2/c1-4-15-20(34-13-26-15)22(30)27-23-28(9-6-5-8-24)19-16(33-10-7-18(31-2)32-3)11-14(21(25)29)12-17(19)35-23/h5-6,11-13,18H,4,7-10,24H2,1-3H3,(H2,25,29)/b6-5+,27-23-
• InChIKey: ZQSITYMRXPZWOS-QMJAZKODSA-N
• XLogP: 2.46
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide (CID 177095806) is 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide is CCc1ncsc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OCCC(OC)OC)c2n1C/C=C/CN.

What is the InChIKey of 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide?

The InChIKey is ZQSITYMRXPZWOS-QMJAZKODSA-N. The full InChI is InChI=1S/C23H29N5O5S2/c1-4-15-20(34-13-26-15)22(30)27-23-28(9-6-5-8-24)19-16(33-10-7-18(31-2)32-3)11-14(21(25)29)12-17(19)35-23/h5-6,11-13,18H,4,7-10,24H2,1-3H3,(H2,25,29)/b6-5+,27-23-.

What are the key properties of 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide?

3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 2.46, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-aminobut-2-enyl]-4-(3,3-dimethoxypropoxy)-2-(4-ethyl-1,3-thiazole-5-carbonyl)imino-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 177095806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).