2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid

C27H22Cl2N4O4S — CID 118641446

IUPAC2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)n1
InChIInChI=1S/C27H22Cl2N4O4S/c28-15-3-1-2-14(8-15)22-21-20(11-32(23(21)34)26-31-19(12-38-26)24(35)36)33(10-13-4-5-13)27(22)17-7-6-16(29)9-18(17)30-25(27)37/h1-3,6-9,12-13,20-22H,4-5,10-11H2,(H,30,37)(H,35,36)/t20-,21+,22-,27+/m0/s1
InChIKeyWNXPKQMLMOLUEG-JLFWUPFSSA-N
MW569.47 g/mol
LogP4.84
Rot. Bonds5

About 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid

2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118641446) has the molecular formula C27H22Cl2N4O4S and a molecular weight of 569.47 g/mol. Its IUPAC name is 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID118641446
Molecular FormulaC27H22Cl2N4O4S
Molecular Weight569.47 g/mol
Exact Mass568.07
IUPAC Name2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)n1
InChIInChI=1S/C27H22Cl2N4O4S/c28-15-3-1-2-14(8-15)22-21-20(11-32(23(21)34)26-31-19(12-38-26)24(35)36)33(10-13-4-5-13)27(22)17-7-6-16(29)9-18(17)30-25(27)37/h1-3,6-9,12-13,20-22H,4-5,10-11H2,(H,30,37)(H,35,36)/t20-,21+,22-,27+/m0/s1
InChIKeyWNXPKQMLMOLUEG-JLFWUPFSSA-N
XLogP4.84
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid (CID 118641446) is 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(N2C[C@H]3[C@@H](C2=O)[C@H](c2cccc(Cl)c2)[C@]2(C(=O)Nc4cc(Cl)ccc42)N3CC2CC2)n1.
What is the InChIKey of 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WNXPKQMLMOLUEG-JLFWUPFSSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4S/c28-15-3-1-2-14(8-15)22-21-20(11-32(23(21)34)26-31-19(12-38-26)24(35)36)33(10-13-4-5-13)27(22)17-7-6-16(29)9-18(17)30-25(27)37/h1-3,6-9,12-13,20-22H,4-5,10-11H2,(H,30,37)(H,35,36)/t20-,21+,22-,27+/m0/s1.
What are the key properties of 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid?
2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 569.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3'R,3'aS,6'aR)-6-chloro-3'-(3-chlorophenyl)-1'-(cyclopropylmethyl)-2,4'-dioxospiro[1H-indole-3,2'-3,3a,6,6a-tetrahydropyrrolo[3,4-b]pyrrole]-5'-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118641446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).