(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

C21H19ClN2O5S — CID 158379953

IUPAC(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](c1cscn1)O2
InChIInChI=1S/C21H19ClN2O5S/c1-12(25)14-9-24-17(7-18(14)26)13-6-15(22)20(28-5-3-4-27-2)8-19(13)29-21(24)16-10-30-11-23-16/h6-11,21H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyJKBUDSJKVMHQEG-NRFANRHFSA-N
MW446.91 g/mol
LogP4.18
Rot. Bonds7

About (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (PubChem CID 158379953) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.

Molecular Properties

Compound Name(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
PubChem CID158379953
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](c1cscn1)O2
InChIInChI=1S/C21H19ClN2O5S/c1-12(25)14-9-24-17(7-18(14)26)13-6-15(22)20(28-5-3-4-27-2)8-19(13)29-21(24)16-10-30-11-23-16/h6-11,21H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyJKBUDSJKVMHQEG-NRFANRHFSA-N
XLogP4.18
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 160693075
(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159038444
methyl 2-chloro-3-(3-methoxypropoxy)-6-methyl-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 139466141
9-acetyl-2-chloro-6-(4-chloro-1,3-thiazol-5-yl)-3-(cyclopropylmethoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 159734846
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
ethyl 2-chloro-3-(3-methoxypropoxy)-10-oxo-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylate
CID 146330498
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158537283
2-chloro-6-(3-fluorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330363
(6R)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-6-(3-chlorothiophen-2-yl)-2-methoxy-3-(3-methoxypropoxy)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6S)-9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one;(6R)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-3-(3-methoxypropoxy)-6-(5-methylthiophen-2-yl)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159051794
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
(6S)-2-chloro-6-(4-chloro-1,3-thiazol-5-yl)-3-(cyclopropylmethoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330379
10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 159112227

Frequently Asked Questions

What is the IUPAC name of (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The IUPAC name of (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (CID 158379953) is (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.
What is the SMILES notation for (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The canonical SMILES for (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H](c1cscn1)O2.
What is the InChIKey of (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The InChIKey is JKBUDSJKVMHQEG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-12(25)14-9-24-17(7-18(14)26)13-6-15(22)20(28-5-3-4-27-2)8-19(13)29-21(24)16-10-30-11-23-16/h6-11,21H,3-5H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
(6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one has a molecular weight of 446.91 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-acetyl-2-chloro-3-(3-methoxypropoxy)-6-(1,3-thiazol-4-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is sourced from PubChem (CID 158379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).