3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one

C18H13N3O2S — CID 1075906

IUPAC3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESNc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C18H13N3O2S/c19-12-5-7-13(8-6-12)20-18-21-15(10-24-18)14-9-11-3-1-2-4-16(11)23-17(14)22/h1-10H,19H2,(H,20,21)
InChIKeySUUGUKZPDTXTBW-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.24
Rot. Bonds3

About 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one

3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 1075906) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID1075906
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one
SMILESNc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C18H13N3O2S/c19-12-5-7-13(8-6-12)20-18-21-15(10-24-18)14-9-11-3-1-2-4-16(11)23-17(14)22/h1-10H,19H2,(H,20,21)
InChIKeySUUGUKZPDTXTBW-UHFFFAOYSA-N
XLogP4.24
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one (CID 1075906) is 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one is Nc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is SUUGUKZPDTXTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c19-12-5-7-13(8-6-12)20-18-21-15(10-24-18)14-9-11-3-1-2-4-16(11)23-17(14)22/h1-10H,19H2,(H,20,21).
What are the key properties of 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one?
3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 335.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminoanilino)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 1075906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).