2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C35H25N3O4S — CID 18867418

IUPAC2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccccc4c2=O)C(=O)N3c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C35H25N3O4S/c1-19-12-14-22(15-13-19)18-37-25-10-6-5-9-24(25)35(33(37)41)28-30(39)23-8-4-7-11-26(23)42-31(28)32(40)38(35)34-36-29-21(3)16-20(2)17-27(29)43-34/h4-17H,18H2,1-3H3
InChIKeyCOXXMKSJHBXUCX-UHFFFAOYSA-N
MW583.67 g/mol
LogP6.78
Rot. Bonds3

About 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18867418) has the molecular formula C35H25N3O4S and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

Compound Name2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
PubChem CID18867418
Molecular FormulaC35H25N3O4S
Molecular Weight583.67 g/mol
Exact Mass583.16
IUPAC Name2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
SMILESCc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccccc4c2=O)C(=O)N3c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C35H25N3O4S/c1-19-12-14-22(15-13-19)18-37-25-10-6-5-9-24(25)35(33(37)41)28-30(39)23-8-4-7-11-26(23)42-31(28)32(40)38(35)34-36-29-21(3)16-20(2)17-27(29)43-34/h4-17H,18H2,1-3H3
InChIKeyCOXXMKSJHBXUCX-UHFFFAOYSA-N
XLogP6.78
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1'-benzyl-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-7-methylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868847
7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868087
7-chloro-2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(2-fluorophenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868177
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867415
ethyl 4-methyl-2-[1'-[(4-methylphenyl)methyl]-2',3,9-trioxospiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2-yl]-1,3-thiazole-5-carboxylate
CID 18867412
2-(6-chloro-1,3-benzothiazol-2-yl)-7-fluoro-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868399
7-methyl-1'-[(4-methylphenyl)methyl]-2-(1,3-thiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868882
7-fluoro-1'-[(4-methylphenyl)methyl]-2-(5-propyl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868388
1'-[(3-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867645
7-chloro-1'-[(4-methylphenyl)methyl]-2-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867910
1'-benzyl-2-(4-methyl-2-pyridinyl)spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18867362
2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7-methyl-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
CID 18868895

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The IUPAC name of 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18867418) is 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.
What is the SMILES notation for 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The canonical SMILES for 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is Cc1ccc(CN2C(=O)C3(c4ccccc42)c2c(oc4ccccc4c2=O)C(=O)N3c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
The InChIKey is COXXMKSJHBXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O4S/c1-19-12-14-22(15-13-19)18-37-25-10-6-5-9-24(25)35(33(37)41)28-30(39)23-8-4-7-11-26(23)42-31(28)32(40)38(35)34-36-29-21(3)16-20(2)17-27(29)43-34/h4-17H,18H2,1-3H3.
What are the key properties of 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?
2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 583.67 g/mol, XLogP of 6.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1'-[(4-methylphenyl)methyl]spiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18867418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).