6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one

C17H13N3O3S — CID 135653370

IUPAC6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H13N3O3S/c1-9-8-24-17(19-9)15-12(21)7-20(16(15)18)11-3-4-13-10(6-11)2-5-14(22)23-13/h2-6,8,18,21H,7H2,1H3/b18-16-
InChIKeyHQAWBCLUALONDD-VLGSPTGOSA-N
MW339.38 g/mol
LogP3.32
Rot. Bonds2

About 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one

6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one (PubChem CID 135653370) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one.

Molecular Properties

Compound Name6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
PubChem CID135653370
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H13N3O3S/c1-9-8-24-17(19-9)15-12(21)7-20(16(15)18)11-3-4-13-10(6-11)2-5-14(22)23-13/h2-6,8,18,21H,7H2,1H3/b18-16-
InChIKeyHQAWBCLUALONDD-VLGSPTGOSA-N
XLogP3.32
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one?
The IUPAC name of 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one (CID 135653370) is 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one.
What is the SMILES notation for 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one?
The canonical SMILES for 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc2oc(=O)ccc2c1.
What is the InChIKey of 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one?
The InChIKey is HQAWBCLUALONDD-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-9-8-24-17(19-9)15-12(21)7-20(16(15)18)11-3-4-13-10(6-11)2-5-14(22)23-13/h2-6,8,18,21H,7H2,1H3/b18-16-.
What are the key properties of 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one?
6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one has a molecular weight of 339.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-hydroxy-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-1-yl]chromen-2-one is sourced from PubChem (CID 135653370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).