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

C27H17N3O2S — CID 168735962

IUPAC2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(/C=C/c2ccccc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C27H17N3O2S/c1-30-22(12-11-16-7-3-2-4-8-16)28-27-26(30)29-23(33-27)15-21-24(31)19-13-17-9-5-6-10-18(17)14-20(19)25(21)32/h2-15H,1H3/b12-11+
InChIKeyDBXQBYPEZJTJKX-VAWYXSNFSA-N
MW447.52 g/mol
LogP5.82
Rot. Bonds3

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

2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735962) has the molecular formula C27H17N3O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735962
Molecular FormulaC27H17N3O2S
Molecular Weight447.52 g/mol
Exact Mass447.10
IUPAC Name2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(/C=C/c2ccccc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C27H17N3O2S/c1-30-22(12-11-16-7-3-2-4-8-16)28-27-26(30)29-23(33-27)15-21-24(31)19-13-17-9-5-6-10-18(17)14-20(19)25(21)32/h2-15H,1H3/b12-11+
InChIKeyDBXQBYPEZJTJKX-VAWYXSNFSA-N
XLogP5.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735431
2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735631
2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735407
6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735859
2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735767
2-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736031
2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735922
2-[[2-(1-benzothiophen-2-yl)-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735600
2-[(1,5-diphenylthieno[2,3-d]imidazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735825
(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
CID 164971072
2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164984106
4,5,6,7-tetrafluoro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
CID 168735902

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735962) is 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(/C=C/c2ccccc2)nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21.
What is the InChIKey of 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is DBXQBYPEZJTJKX-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H17N3O2S/c1-30-22(12-11-16-7-3-2-4-8-16)28-27-26(30)29-23(33-27)15-21-24(31)19-13-17-9-5-6-10-18(17)14-20(19)25(21)32/h2-15H,1H3/b12-11+.
What are the key properties of 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 447.52 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).