2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H21N3O4S2 — CID 18819001

About 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819001) has the molecular formula C28H21N3O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18819001
• Molecular Formula: C28H21N3O4S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.10
• IUPAC Name: 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc(O)c1)N(c1nnc(SCc2ccccc2)s1)C3=O
• InChI: InChI=1S/C28H21N3O4S2/c1-15-11-20-21(12-16(15)2)35-25-22(24(20)33)23(18-9-6-10-19(32)13-18)31(26(25)34)27-29-30-28(37-27)36-14-17-7-4-3-5-8-17/h3-13,23,32H,14H2,1-2H3
• InChIKey: RPCMCNJLNMNBQM-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819001) is 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc2oc3c(c(=O)c2cc1C)C(c1cccc(O)c1)N(c1nnc(SCc2ccccc2)s1)C3=O.

What is the InChIKey of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is RPCMCNJLNMNBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S2/c1-15-11-20-21(12-16(15)2)35-25-22(24(20)33)23(18-9-6-10-19(32)13-18)31(26(25)34)27-29-30-28(37-27)36-14-17-7-4-3-5-8-17/h3-13,23,32H,14H2,1-2H3.

What are the key properties of 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 527.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-hydroxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).