(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione

C23H13F2NO3S — CID 170174510

IUPAC(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione
SMILESCc1c(F)c(C)c2c(c1F)C(=O)/C(=C\c1cc3oc(-c4ccccc4)nc3s1)C2=O
InChIInChI=1S/C23H13F2NO3S/c1-10-16-17(19(25)11(2)18(10)24)21(28)14(20(16)27)8-13-9-15-23(30-13)26-22(29-15)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-8-
InChIKeyULWMUDSJTVDAAW-ZSOIEALJSA-N
MW421.42 g/mol
LogP5.91
Rot. Bonds2

About (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione

(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione (PubChem CID 170174510) has the molecular formula C23H13F2NO3S and a molecular weight of 421.42 g/mol. Its IUPAC name is (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione
PubChem CID170174510
Molecular FormulaC23H13F2NO3S
Molecular Weight421.42 g/mol
Exact Mass421.06
IUPAC Name(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione
SMILESCc1c(F)c(C)c2c(c1F)C(=O)/C(=C\c1cc3oc(-c4ccccc4)nc3s1)C2=O
InChIInChI=1S/C23H13F2NO3S/c1-10-16-17(19(25)11(2)18(10)24)21(28)14(20(16)27)8-13-9-15-23(30-13)26-22(29-15)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-8-
InChIKeyULWMUDSJTVDAAW-ZSOIEALJSA-N
XLogP5.91
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione (CID 170174510) is (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione is Cc1c(F)c(C)c2c(c1F)C(=O)/C(=C\c1cc3oc(-c4ccccc4)nc3s1)C2=O.
What is the InChIKey of (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione?
The InChIKey is ULWMUDSJTVDAAW-ZSOIEALJSA-N. The full InChI is InChI=1S/C23H13F2NO3S/c1-10-16-17(19(25)11(2)18(10)24)21(28)14(20(16)27)8-13-9-15-23(30-13)26-22(29-15)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-8-.
What are the key properties of (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione?
(2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione has a molecular weight of 421.42 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-difluoro-5,7-dimethyl-2-[(2-phenylthieno[2,3-d][1,3]oxazol-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 170174510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).