3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide

C19H14ClN3O3S — CID 9124858

IUPAC3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O
InChIInChI=1S/C19H14ClN3O3S/c1-10-17(24)21-14-8-11(5-6-16(14)26-10)15-9-27-19(22-15)23-18(25)12-3-2-4-13(20)7-12/h2-10H,1H3,(H,21,24)(H,22,23,25)/t10-/m0/s1
InChIKeyRBOBRTIZLCZSMH-JTQLQIEISA-N
MW399.86 g/mol
LogP4.44
Rot. Bonds3

About 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide

3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 9124858) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID9124858
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide
SMILESC[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O
InChIInChI=1S/C19H14ClN3O3S/c1-10-17(24)21-14-8-11(5-6-16(14)26-10)15-9-27-19(22-15)23-18(25)12-3-2-4-13(20)7-12/h2-10H,1H3,(H,21,24)(H,22,23,25)/t10-/m0/s1
InChIKeyRBOBRTIZLCZSMH-JTQLQIEISA-N
XLogP4.44
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide (CID 9124858) is 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide is C[C@@H]1Oc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc2NC1=O.
What is the InChIKey of 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is RBOBRTIZLCZSMH-JTQLQIEISA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c1-10-17(24)21-14-8-11(5-6-16(14)26-10)15-9-27-19(22-15)23-18(25)12-3-2-4-13(20)7-12/h2-10H,1H3,(H,21,24)(H,22,23,25)/t10-/m0/s1.
What are the key properties of 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide?
3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 399.86 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 9124858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).