4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione

C22H10Cl4N2O2S — CID 168735604

IUPAC4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc21
InChIInChI=1S/C22H10Cl4N2O2S/c1-28-11(9-5-3-2-4-6-9)8-12-22(28)27-13(31-12)7-10-20(29)14-15(21(10)30)17(24)19(26)18(25)16(14)23/h2-8H,1H3
InChIKeyUEIBUMOPQLFOBT-UHFFFAOYSA-N
MW508.21 g/mol
LogP7.38
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione

4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione (PubChem CID 168735604) has the molecular formula C22H10Cl4N2O2S and a molecular weight of 508.21 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
PubChem CID168735604
Molecular FormulaC22H10Cl4N2O2S
Molecular Weight508.21 g/mol
Exact Mass505.92
IUPAC Name4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione
SMILESCn1c(-c2ccccc2)cc2sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc21
InChIInChI=1S/C22H10Cl4N2O2S/c1-28-11(9-5-3-2-4-6-9)8-12-22(28)27-13(31-12)7-10-20(29)14-15(21(10)30)17(24)19(26)18(25)16(14)23/h2-8H,1H3
InChIKeyUEIBUMOPQLFOBT-UHFFFAOYSA-N
XLogP7.38
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.21
LogP ≤ 57.38
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione (CID 168735604) is 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione is Cn1c(-c2ccccc2)cc2sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)nc21.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?
The InChIKey is UEIBUMOPQLFOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4N2O2S/c1-28-11(9-5-3-2-4-6-9)8-12-22(28)27-13(31-12)7-10-20(29)14-15(21(10)30)17(24)19(26)18(25)16(14)23/h2-8H,1H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione?
4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione has a molecular weight of 508.21 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 168735604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).