(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione

C22H12ClNO3S — CID 170175240

IUPAC(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione
SMILESCc1ccc(Cl)c2c1C(=O)/C(=C\c1cc3sc(-c4ccccc4)nc3o1)C2=O
InChIInChI=1S/C22H12ClNO3S/c1-11-7-8-15(23)18-17(11)19(25)14(20(18)26)9-13-10-16-21(27-13)24-22(28-16)12-5-3-2-4-6-12/h2-10H,1H3/b14-9+
InChIKeyWGZBNZIDRWLOQD-NTEUORMPSA-N
MW405.86 g/mol
LogP5.98
Rot. Bonds2

About (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione

(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione (PubChem CID 170175240) has the molecular formula C22H12ClNO3S and a molecular weight of 405.86 g/mol. Its IUPAC name is (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione
PubChem CID170175240
Molecular FormulaC22H12ClNO3S
Molecular Weight405.86 g/mol
Exact Mass405.02
IUPAC Name(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione
SMILESCc1ccc(Cl)c2c1C(=O)/C(=C\c1cc3sc(-c4ccccc4)nc3o1)C2=O
InChIInChI=1S/C22H12ClNO3S/c1-11-7-8-15(23)18-17(11)19(25)14(20(18)26)9-13-10-16-21(27-13)24-22(28-16)12-5-3-2-4-6-12/h2-10H,1H3/b14-9+
InChIKeyWGZBNZIDRWLOQD-NTEUORMPSA-N
XLogP5.98
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.86
LogP ≤ 55.98
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 (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione (CID 170175240) is (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione is Cc1ccc(Cl)c2c1C(=O)/C(=C\c1cc3sc(-c4ccccc4)nc3o1)C2=O.
What is the InChIKey of (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione?
The InChIKey is WGZBNZIDRWLOQD-NTEUORMPSA-N. The full InChI is InChI=1S/C22H12ClNO3S/c1-11-7-8-15(23)18-17(11)19(25)14(20(18)26)9-13-10-16-21(27-13)24-22(28-16)12-5-3-2-4-6-12/h2-10H,1H3/b14-9+.
What are the key properties of (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione?
(2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione has a molecular weight of 405.86 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-7-methyl-2-[(2-phenylfuro[2,3-d][1,3]thiazol-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 170175240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).