7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide

C19H12F2IN3O3S — CID 23598818

IUPAC7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)Nc3nccs3)c(F)c(F)c21
InChIInChI=1S/C19H12F2IN3O3S/c1-9-6-10(22)2-3-13(9)25-8-28-18(27)12-7-11(14(20)15(21)16(12)25)17(26)24-19-23-4-5-29-19/h2-7H,8H2,1H3,(H,23,24,26)
InChIKeySPCCOQZGSUXHDS-UHFFFAOYSA-N
MW527.29 g/mol
LogP4.85
Rot. Bonds3

About 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide

7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide (PubChem CID 23598818) has the molecular formula C19H12F2IN3O3S and a molecular weight of 527.29 g/mol. Its IUPAC name is 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide
PubChem CID23598818
Molecular FormulaC19H12F2IN3O3S
Molecular Weight527.29 g/mol
Exact Mass526.96
IUPAC Name7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)Nc3nccs3)c(F)c(F)c21
InChIInChI=1S/C19H12F2IN3O3S/c1-9-6-10(22)2-3-13(9)25-8-28-18(27)12-7-11(14(20)15(21)16(12)25)17(26)24-19-23-4-5-29-19/h2-7H,8H2,1H3,(H,23,24,26)
InChIKeySPCCOQZGSUXHDS-UHFFFAOYSA-N
XLogP4.85
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.29
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide?
The IUPAC name of 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide (CID 23598818) is 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide.
What is the SMILES notation for 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide?
The canonical SMILES for 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide is Cc1cc(I)ccc1N1COC(=O)c2cc(C(=O)Nc3nccs3)c(F)c(F)c21.
What is the InChIKey of 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide?
The InChIKey is SPCCOQZGSUXHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2IN3O3S/c1-9-6-10(22)2-3-13(9)25-8-28-18(27)12-7-11(14(20)15(21)16(12)25)17(26)24-19-23-4-5-29-19/h2-7H,8H2,1H3,(H,23,24,26).
What are the key properties of 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide?
7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide has a molecular weight of 527.29 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-1-(4-iodo-2-methylphenyl)-4-oxo-N-(1,3-thiazol-2-yl)-2H-3,1-benzoxazine-6-carboxamide is sourced from PubChem (CID 23598818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).