[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate

C50H40N6O4S2 — CID 146644714

IUPAC[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate
SMILESN#C/C(c1nc2ccccc2s1)=c1/[nH]c(-c2ccc(OC(=O)C3CCCCC3)cc2)c2/c(=C(\C#N)c3nc4ccccc4s3)[nH]c(-c3ccc(OC(=O)C4CCCCC4)cc3)c12
InChIInChI=1S/C50H40N6O4S2/c51-27-35(47-53-37-15-7-9-17-39(37)61-47)45-41-42(44(56-45)30-21-25-34(26-22-30)60-50(58)32-13-5-2-6-14-32)46(36(28-52)48-54-38-16-8-10-18-40(38)62-48)55-43(41)29-19-23-33(24-20-29)59-49(57)31-11-3-1-4-12-31/h7-10,15-26,31-32,55-56H,1-6,11-14H2/b45-35-,46-36-
InChIKeyMBFZAQURVKWKDR-RYMWFAGJSA-N
MW853.04 g/mol
LogP10.47
Rot. Bonds8

About [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate

[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate (PubChem CID 146644714) has the molecular formula C50H40N6O4S2 and a molecular weight of 853.04 g/mol. Its IUPAC name is [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate
PubChem CID146644714
Molecular FormulaC50H40N6O4S2
Molecular Weight853.04 g/mol
Exact Mass852.26
IUPAC Name[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate
SMILESN#C/C(c1nc2ccccc2s1)=c1/[nH]c(-c2ccc(OC(=O)C3CCCCC3)cc2)c2/c(=C(\C#N)c3nc4ccccc4s3)[nH]c(-c3ccc(OC(=O)C4CCCCC4)cc3)c12
InChIInChI=1S/C50H40N6O4S2/c51-27-35(47-53-37-15-7-9-17-39(37)61-47)45-41-42(44(56-45)30-21-25-34(26-22-30)60-50(58)32-13-5-2-6-14-32)46(36(28-52)48-54-38-16-8-10-18-40(38)62-48)55-43(41)29-19-23-33(24-20-29)59-49(57)31-11-3-1-4-12-31/h7-10,15-26,31-32,55-56H,1-6,11-14H2/b45-35-,46-36-
InChIKeyMBFZAQURVKWKDR-RYMWFAGJSA-N
XLogP10.47
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.04
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate (CID 146644714) is [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate is N#C/C(c1nc2ccccc2s1)=c1/[nH]c(-c2ccc(OC(=O)C3CCCCC3)cc2)c2/c(=C(\C#N)c3nc4ccccc4s3)[nH]c(-c3ccc(OC(=O)C4CCCCC4)cc3)c12.
What is the InChIKey of [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate?
The InChIKey is MBFZAQURVKWKDR-RYMWFAGJSA-N. The full InChI is InChI=1S/C50H40N6O4S2/c51-27-35(47-53-37-15-7-9-17-39(37)61-47)45-41-42(44(56-45)30-21-25-34(26-22-30)60-50(58)32-13-5-2-6-14-32)46(36(28-52)48-54-38-16-8-10-18-40(38)62-48)55-43(41)29-19-23-33(24-20-29)59-49(57)31-11-3-1-4-12-31/h7-10,15-26,31-32,55-56H,1-6,11-14H2/b45-35-,46-36-.
What are the key properties of [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate?
[4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate has a molecular weight of 853.04 g/mol, XLogP of 10.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3Z,6Z)-3,6-bis[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-(cyclohexanecarbonyloxy)phenyl]-2,5-dihydropyrrolo[3,4-c]pyrrol-1-yl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 146644714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).