N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H13Cl2N3O3S — CID 25477643

IUPACN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4Cl)s3)ccc2N1
InChIInChI=1S/C19H13Cl2N3O3S/c20-12-3-1-10(14(21)7-12)5-13-8-22-19(28-13)24-18(26)11-2-4-15-16(6-11)27-9-17(25)23-15/h1-4,6-8H,5,9H2,(H,23,25)(H,22,24,26)
InChIKeyLDMYVUFGCBTUQA-UHFFFAOYSA-N
MW434.30 g/mol
LogP4.62
Rot. Bonds4

About N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 25477643) has the molecular formula C19H13Cl2N3O3S and a molecular weight of 434.30 g/mol. Its IUPAC name is N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID25477643
Molecular FormulaC19H13Cl2N3O3S
Molecular Weight434.30 g/mol
Exact Mass433.01
IUPAC NameN-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESO=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4Cl)s3)ccc2N1
InChIInChI=1S/C19H13Cl2N3O3S/c20-12-3-1-10(14(21)7-12)5-13-8-22-19(28-13)24-18(26)11-2-4-15-16(6-11)27-9-17(25)23-15/h1-4,6-8H,5,9H2,(H,23,25)(H,22,24,26)
InChIKeyLDMYVUFGCBTUQA-UHFFFAOYSA-N
XLogP4.62
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 25477643) is N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is O=C1COc2cc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4Cl)s3)ccc2N1.
What is the InChIKey of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is LDMYVUFGCBTUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O3S/c20-12-3-1-10(14(21)7-12)5-13-8-22-19(28-13)24-18(26)11-2-4-15-16(6-11)27-9-17(25)23-15/h1-4,6-8H,5,9H2,(H,23,25)(H,22,24,26).
What are the key properties of N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 434.30 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 25477643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).