2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C28H17N5O2S — CID 168735678

IUPAC2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2nccs2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H17N5O2S/c1-32-25-26(31-27(32)28-29-11-12-36-28)33(18-9-3-2-4-10-18)22(30-25)15-21-23(34)19-13-16-7-5-6-8-17(16)14-20(19)24(21)35/h2-15H,1H3
InChIKeyVOPWDTBECVMWFC-UHFFFAOYSA-N
MW487.54 g/mol
LogP5.50
Rot. Bonds3

About 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735678) has the molecular formula C28H17N5O2S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735678
Molecular FormulaC28H17N5O2S
Molecular Weight487.54 g/mol
Exact Mass487.11
IUPAC Name2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2nccs2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1
InChIInChI=1S/C28H17N5O2S/c1-32-25-26(31-27(32)28-29-11-12-36-28)33(18-9-3-2-4-10-18)22(30-25)15-21-23(34)19-13-16-7-5-6-8-17(16)14-20(19)24(21)35/h2-15H,1H3
InChIKeyVOPWDTBECVMWFC-UHFFFAOYSA-N
XLogP5.50
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735678) is 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2nccs2)nc2c1nc(C=C1C(=O)c3cc4ccccc4cc3C1=O)n2-c1ccccc1.
What is the InChIKey of 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is VOPWDTBECVMWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N5O2S/c1-32-25-26(31-27(32)28-29-11-12-36-28)33(18-9-3-2-4-10-18)22(30-25)15-21-23(34)19-13-16-7-5-6-8-17(16)14-20(19)24(21)35/h2-15H,1H3.
What are the key properties of 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 487.54 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-3-phenyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).