3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

C19H14BrNO3S — CID 599757

IUPAC3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c20-14-7-5-12(6-8-14)18-21(9-10-25-18)17(22)15-11-13-3-1-2-4-16(13)24-19(15)23/h1-8,11,18H,9-10H2
InChIKeyYTKYVGUDTYWEBN-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.44
Rot. Bonds2

About 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one

3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (PubChem CID 599757) has the molecular formula C19H14BrNO3S and a molecular weight of 416.30 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
PubChem CID599757
Molecular FormulaC19H14BrNO3S
Molecular Weight416.30 g/mol
Exact Mass414.99
IUPAC Name3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccc(Br)cc1
InChIInChI=1S/C19H14BrNO3S/c20-14-7-5-12(6-8-14)18-21(9-10-25-18)17(22)15-11-13-3-1-2-4-16(13)24-19(15)23/h1-8,11,18H,9-10H2
InChIKeyYTKYVGUDTYWEBN-UHFFFAOYSA-N
XLogP4.44
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one (CID 599757) is 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCSC1c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
The InChIKey is YTKYVGUDTYWEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO3S/c20-14-7-5-12(6-8-14)18-21(9-10-25-18)17(22)15-11-13-3-1-2-4-16(13)24-19(15)23/h1-8,11,18H,9-10H2.
What are the key properties of 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one?
3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one has a molecular weight of 416.30 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one is sourced from PubChem (CID 599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).