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

C22H12N4O3S — CID 168735432

IUPAC2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2nccs2)nc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C22H12N4O3S/c1-26-19-21(25-20(26)22-23-6-7-30-22)29-16(24-19)10-15-17(27)13-8-11-4-2-3-5-12(11)9-14(13)18(15)28/h2-10H,1H3
InChIKeyQDQUPTPTJJZYFF-UHFFFAOYSA-N
MW412.43 g/mol
LogP4.30
Rot. Bonds2

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

2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168735432) has the molecular formula C22H12N4O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID168735432
Molecular FormulaC22H12N4O3S
Molecular Weight412.43 g/mol
Exact Mass412.06
IUPAC Name2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCn1c(-c2nccs2)nc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21
InChIInChI=1S/C22H12N4O3S/c1-26-19-21(25-20(26)22-23-6-7-30-22)29-16(24-19)10-15-17(27)13-8-11-4-2-3-5-12(11)9-14(13)18(15)28/h2-10H,1H3
InChIKeyQDQUPTPTJJZYFF-UHFFFAOYSA-N
XLogP4.30
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 54.30
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-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168735432) is 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cn1c(-c2nccs2)nc2oc(C=C3C(=O)c4cc5ccccc5cc4C3=O)nc21.
What is the InChIKey of 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is QDQUPTPTJJZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4O3S/c1-26-19-21(25-20(26)22-23-6-7-30-22)29-16(24-19)10-15-17(27)13-8-11-4-2-3-5-12(11)9-14(13)18(15)28/h2-10H,1H3.
What are the key properties of 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 412.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(1,3-thiazol-2-yl)imidazo[4,5-d][1,3]oxazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168735432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).