2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid

C18H10Cl4N2O3S2 — CID 67861556

IUPAC2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccc(Cl)cc2N(Cc2nc3c(Cl)c(Cl)cc(Cl)c3s2)C1=O
InChIInChI=1S/C18H10Cl4N2O3S2/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-16-15(22)8(20)4-9(21)17(16)29-13/h1-4,12H,5-6H2,(H,25,26)
InChIKeyIQAPKQMWIXQJOW-UHFFFAOYSA-N
MW508.24 g/mol
LogP6.39
Rot. Bonds4

About 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid

2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid (PubChem CID 67861556) has the molecular formula C18H10Cl4N2O3S2 and a molecular weight of 508.24 g/mol. Its IUPAC name is 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
PubChem CID67861556
Molecular FormulaC18H10Cl4N2O3S2
Molecular Weight508.24 g/mol
Exact Mass505.89
IUPAC Name2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid
SMILESO=C(O)CC1Sc2ccc(Cl)cc2N(Cc2nc3c(Cl)c(Cl)cc(Cl)c3s2)C1=O
InChIInChI=1S/C18H10Cl4N2O3S2/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-16-15(22)8(20)4-9(21)17(16)29-13/h1-4,12H,5-6H2,(H,25,26)
InChIKeyIQAPKQMWIXQJOW-UHFFFAOYSA-N
XLogP6.39
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.24
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54549808
2-[6-bromo-4-[(4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54224255
2-[4-[(4-chloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 10250677
2-[3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044458
2-[4-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54250334
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1,4-benzothiazin-2-yl]acetic acid
CID 10096441
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-7-methyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54064322
2-[8-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044598
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044480
2-[4-[(7-methoxy-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54498490
2-[6-fluoro-3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044375
2-[4-[(3,4-dichlorophenyl)methyl]-6-hexyl-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 67754861

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid (CID 67861556) is 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid is O=C(O)CC1Sc2ccc(Cl)cc2N(Cc2nc3c(Cl)c(Cl)cc(Cl)c3s2)C1=O.
What is the InChIKey of 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
The InChIKey is IQAPKQMWIXQJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl4N2O3S2/c19-7-1-2-11-10(3-7)24(18(27)12(28-11)5-14(25)26)6-13-23-16-15(22)8(20)4-9(21)17(16)29-13/h1-4,12H,5-6H2,(H,25,26).
What are the key properties of 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid?
2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid has a molecular weight of 508.24 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-3-oxo-4-[(4,5,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzothiazin-2-yl]acetic acid is sourced from PubChem (CID 67861556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).