(1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H18ClN3O5S — CID 27305605

About (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27305605) has the molecular formula C23H18ClN3O5S and a molecular weight of 483.93 g/mol. Its IUPAC name is (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27305605
• Molecular Formula: C23H18ClN3O5S
• Molecular Weight: 483.93 g/mol
• Exact Mass: 483.07
• IUPAC Name: (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C(C)C)s2)ccc1O
• InChI: InChI=1S/C23H18ClN3O5S/c1-10(2)21-25-26-23(33-21)27-18(11-4-6-14(28)16(8-11)31-3)17-19(29)13-9-12(24)5-7-15(13)32-20(17)22(27)30/h4-10,18,28H,1-3H3/t18-/m0/s1
• InChIKey: NZAFOFUOPSIBGY-SFHVURJKSA-N
• XLogP: 4.89
• TPSA: 105.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.93
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27305605) is (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C(C)C)s2)ccc1O.

What is the InChIKey of (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is NZAFOFUOPSIBGY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClN3O5S/c1-10(2)21-25-26-23(33-21)27-18(11-4-6-14(28)16(8-11)31-3)17-19(29)13-9-12(24)5-7-15(13)32-20(17)22(27)30/h4-10,18,28H,1-3H3/t18-/m0/s1.

What are the key properties of (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 483.93 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-chloro-1-(4-hydroxy-3-methoxyphenyl)-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27305605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).