7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H16ClN3O4S — CID 4706915

About 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706915) has the molecular formula C26H16ClN3O4S and a molecular weight of 501.95 g/mol. Its IUPAC name is 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4706915
• Molecular Formula: C26H16ClN3O4S
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.06
• IUPAC Name: 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(OCc3ccccc3)c2)N1c1nncs1
• InChI: InChI=1S/C26H16ClN3O4S/c27-17-9-10-20-19(12-17)23(31)21-22(30(25(32)24(21)34-20)26-29-28-14-35-26)16-7-4-8-18(11-16)33-13-15-5-2-1-3-6-15/h1-12,14,22H,13H2
• InChIKey: ZVCYTMIOYLNOLA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.95
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706915) is 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(OCc3ccccc3)c2)N1c1nncs1.

What is the InChIKey of 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZVCYTMIOYLNOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClN3O4S/c27-17-9-10-20-19(12-17)23(31)21-22(30(25(32)24(21)34-20)26-29-28-14-35-26)16-7-4-8-18(11-16)33-13-15-5-2-1-3-6-15/h1-12,14,22H,13H2.

What are the key properties of 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.95 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-(3-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).