1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C29H19N3O4S — CID 3505863

About 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3505863) has the molecular formula C29H19N3O4S and a molecular weight of 505.56 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 3505863
• Molecular Formula: C29H19N3O4S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)OCc1nc2ccccc2s1
• InChI: InChI=1S/C29H19N3O4S/c33-27(35-18-26-30-23-11-5-7-13-25(23)37-26)15-14-20-17-32(21-9-2-1-3-10-21)31-28(20)22-16-19-8-4-6-12-24(19)36-29(22)34/h1-17H,18H2
• InChIKey: ISCUCZWJRUGOBG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 87.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3505863) is 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O)OCc1nc2ccccc2s1.

What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is ISCUCZWJRUGOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O4S/c33-27(35-18-26-30-23-11-5-7-13-25(23)37-26)15-14-20-17-32(21-9-2-1-3-10-21)31-28(20)22-16-19-8-4-6-12-24(19)36-29(22)34/h1-17H,18H2.

What are the key properties of 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?

1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 505.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylmethyl 3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3505863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).