2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H18ClN3O7S2 — CID 24763461

IUPAC2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIInChI=1S/C21H18ClN3O7S2/c1-31-17-5-3-13(22)9-18(17)34(29,30)25-6-7-32-16-4-2-12(8-15(16)25)20(28)24-21-23-14(11-33-21)10-19(26)27/h2-5,8-9,11H,6-7,10H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyOPPHXUMMBQMBRP-UHFFFAOYSA-N
MW523.98 g/mol
LogP3.27
Rot. Bonds7

About 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 24763461) has the molecular formula C21H18ClN3O7S2 and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID24763461
Molecular FormulaC21H18ClN3O7S2
Molecular Weight523.98 g/mol
Exact Mass523.03
IUPAC Name2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21
InChIInChI=1S/C21H18ClN3O7S2/c1-31-17-5-3-13(22)9-18(17)34(29,30)25-6-7-32-16-4-2-12(8-15(16)25)20(28)24-21-23-14(11-33-21)10-19(26)27/h2-5,8-9,11H,6-7,10H2,1H3,(H,26,27)(H,23,24,28)
InChIKeyOPPHXUMMBQMBRP-UHFFFAOYSA-N
XLogP3.27
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]-2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 90839916
ethyl 2-[2-[[4-(3,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 86614384
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
2-[2-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 43170587
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
2,6-dichloro-N-[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
CID 144913099
2-[2-[(3-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 63194252
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxybenzamide
CID 55492908
2-[4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962708
6-chloro-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 110639498

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 24763461) is 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)cc21.
What is the InChIKey of 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is OPPHXUMMBQMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O7S2/c1-31-17-5-3-13(22)9-18(17)34(29,30)25-6-7-32-16-4-2-12(8-15(16)25)20(28)24-21-23-14(11-33-21)10-19(26)27/h2-5,8-9,11H,6-7,10H2,1H3,(H,26,27)(H,23,24,28).
What are the key properties of 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 523.98 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 24763461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).