(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

C20H14Cl2N2O5S — CID 146330379

IUPAC(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
SMILESO=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1O[C@H]2c1scnc1Cl
InChIInChI=1S/C20H14Cl2N2O5S/c21-12-3-10-13-4-14(25)11(20(26)27)6-24(13)19(17-18(22)23-8-30-17)29-15(10)5-16(12)28-7-9-1-2-9/h3-6,8-9,19H,1-2,7H2,(H,26,27)/t19-/m0/s1
InChIKeyRYAGNZJDUXVFDT-IBGZPJMESA-N
MW465.31 g/mol
LogP4.70
Rot. Bonds5

About (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

(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 (PubChem CID 146330379) has the molecular formula C20H14Cl2N2O5S and a molecular weight of 465.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146330379
Molecular FormulaC20H14Cl2N2O5S
Molecular Weight465.31 g/mol
Exact Mass464.00
IUPAC Name(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
SMILESO=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1O[C@H]2c1scnc1Cl
InChIInChI=1S/C20H14Cl2N2O5S/c21-12-3-10-13-4-14(25)11(20(26)27)6-24(13)19(17-18(22)23-8-30-17)29-15(10)5-16(12)28-7-9-1-2-9/h3-6,8-9,19H,1-2,7H2,(H,26,27)/t19-/m0/s1
InChIKeyRYAGNZJDUXVFDT-IBGZPJMESA-N
XLogP4.70
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(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
(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
2-chloro-6-(3-fluorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330363
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
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462567
10-chloro-9-(cyclopropylmethoxy)-2-oxospiro[7H-benzo[a]quinolizine-6,1'-cyclobutane]-3-carboxylic acid
CID 135314056
(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
2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462075
(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)-6-tert-butyl-2-chloro-3-(cyclopropylmethoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138527645

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)c1cn2c(cc1=O)-c1cc(Cl)c(OCC3CC3)cc1O[C@H]2c1scnc1Cl.
What is the InChIKey of (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?
The InChIKey is RYAGNZJDUXVFDT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H14Cl2N2O5S/c21-12-3-10-13-4-14(25)11(20(26)27)6-24(13)19(17-18(22)23-8-30-17)29-15(10)5-16(12)28-7-9-1-2-9/h3-6,8-9,19H,1-2,7H2,(H,26,27)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.31 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146330379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).