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

C22H17N3O2S — CID 168735431

IUPAC2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)c1nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc2n1C
InChIInChI=1S/C22H17N3O2S/c1-11(2)20-24-22-21(25(20)3)23-17(28-22)10-16-18(26)14-8-12-6-4-5-7-13(12)9-15(14)19(16)27/h4-11H,1-3H3
InChIKeyRTCVJMBAHLBFPV-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.77
Rot. Bonds2

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

2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735431) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735431
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC(C)c1nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc2n1C
InChIInChI=1S/C22H17N3O2S/c1-11(2)20-24-22-21(25(20)3)23-17(28-22)10-16-18(26)14-8-12-6-4-5-7-13(12)9-15(14)19(16)27/h4-11H,1-3H3
InChIKeyRTCVJMBAHLBFPV-UHFFFAOYSA-N
XLogP4.77
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.77
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-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735962
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
(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-[(2-naphthalen-2-yl-4-phenylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736031
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
2-[[6-methyl-3-(naphthalen-2-ylmethyl)-5-phenylimidazo[4,5-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736185
2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168736222
2-[[5-(2-phenylethynyl)thieno[2,3-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735767
2-[(2-phenyl-4-pyrimidin-5-ylimidazo[4,5-d][1,3]thiazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735922
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-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735431) is 2-[(4-methyl-5-propan-2-ylimidazo[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-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)c1nc2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc2n1C.
What is the InChIKey of 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is RTCVJMBAHLBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-11(2)20-24-22-21(25(20)3)23-17(28-22)10-16-18(26)14-8-12-6-4-5-7-13(12)9-15(14)19(16)27/h4-11H,1-3H3.
What are the key properties of 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 387.46 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).