1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H22ClFN4O4S2 — CID 18868990

IUPAC1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1ccc2oc3c(c(=O)c2c1)C1(C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(F)cc2)s1)C3=O
InChIInChI=1S/C35H22ClFN4O4S2/c1-19-6-15-27-24(16-19)29(42)28-30(45-27)31(43)41(33-38-39-34(47-33)46-18-21-9-13-23(37)14-10-21)35(28)25-4-2-3-5-26(25)40(32(35)44)17-20-7-11-22(36)12-8-20/h2-16H,17-18H2,1H3
InChIKeyYAIWVDKNDIVTKP-UHFFFAOYSA-N
MW681.17 g/mol
LogP7.49
Rot. Bonds6

About 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18868990) has the molecular formula C35H22ClFN4O4S2 and a molecular weight of 681.17 g/mol. Its IUPAC name is 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18868990
Molecular FormulaC35H22ClFN4O4S2
Molecular Weight681.17 g/mol
Exact Mass680.08
IUPAC Name1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1ccc2oc3c(c(=O)c2c1)C1(C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(F)cc2)s1)C3=O
InChIInChI=1S/C35H22ClFN4O4S2/c1-19-6-15-27-24(16-19)29(42)28-30(45-27)31(43)41(33-38-39-34(47-33)46-18-21-9-13-23(37)14-10-21)35(28)25-4-2-3-5-26(25)40(32(35)44)17-20-7-11-22(36)12-8-20/h2-16H,17-18H2,1H3
InChIKeyYAIWVDKNDIVTKP-UHFFFAOYSA-N
XLogP7.49
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.17
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18868990) is 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc2oc3c(c(=O)c2c1)C1(C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21)N(c1nnc(SCc2ccc(F)cc2)s1)C3=O.
What is the InChIKey of 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is YAIWVDKNDIVTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22ClFN4O4S2/c1-19-6-15-27-24(16-19)29(42)28-30(45-27)31(43)41(33-38-39-34(47-33)46-18-21-9-13-23(37)14-10-21)35(28)25-4-2-3-5-26(25)40(32(35)44)17-20-7-11-22(36)12-8-20/h2-16H,17-18H2,1H3.
What are the key properties of 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 681.17 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-chlorophenyl)methyl]-2-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18868990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).