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

C21H15ClN4O5S — CID 21001919

IUPAC2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C21H15ClN4O5S/c22-12-2-4-17-15(6-12)26(20(29)9-31-17)7-18(27)25-21-24-14(10-32-21)11-1-3-16-13(5-11)23-19(28)8-30-16/h1-6,10H,7-9H2,(H,23,28)(H,24,25,27)
InChIKeyXGHCZKFASSSDGW-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.16
Rot. Bonds4

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

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 21001919) has the molecular formula C21H15ClN4O5S and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
PubChem CID21001919
Molecular FormulaC21H15ClN4O5S
Molecular Weight470.89 g/mol
Exact Mass470.05
IUPAC Name2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C21H15ClN4O5S/c22-12-2-4-17-15(6-12)26(20(29)9-31-17)7-18(27)25-21-24-14(10-32-21)11-1-3-16-13(5-11)23-19(28)8-30-16/h1-6,10H,7-9H2,(H,23,28)(H,24,25,27)
InChIKeyXGHCZKFASSSDGW-UHFFFAOYSA-N
XLogP3.16
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]acetamide
CID 30291511
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
2-(2,4-difluorophenyl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 146021834
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36666966
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
4-chloro-N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 20995425
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146021487
3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyridazine-3-carboxamide
CID 146021862

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide (CID 21001919) is 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is XGHCZKFASSSDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5S/c22-12-2-4-17-15(6-12)26(20(29)9-31-17)7-18(27)25-21-24-14(10-32-21)11-1-3-16-13(5-11)23-19(28)8-30-16/h1-6,10H,7-9H2,(H,23,28)(H,24,25,27).
What are the key properties of 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide?
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 470.89 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 21001919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).