2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C18H11ClF2N2O4S — CID 19044644

IUPAC2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccccc2N(Cc2nc3c(F)cc(Cl)c(F)c3s2)C1=O
InChIInChI=1S/C18H11ClF2N2O4S/c19-8-5-9(20)16-17(15(8)21)28-13(22-16)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
InChIKeyWDPKQRIRBREWIE-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.00
Rot. Bonds4

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

2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 19044644) has the molecular formula C18H11ClF2N2O4S and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID19044644
Molecular FormulaC18H11ClF2N2O4S
Molecular Weight424.81 g/mol
Exact Mass424.01
IUPAC Name2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccccc2N(Cc2nc3c(F)cc(Cl)c(F)c3s2)C1=O
InChIInChI=1S/C18H11ClF2N2O4S/c19-8-5-9(20)16-17(15(8)21)28-13(22-16)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25)
InChIKeyWDPKQRIRBREWIE-UHFFFAOYSA-N
XLogP4.00
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.00
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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Launch Full Analysis

Related Compounds

2-[3-oxo-4-[(4,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044458
2-[3-oxo-4-[(5,6,7-trichloro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044566
2-[8-fluoro-3-oxo-4-[(4,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044407
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-[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-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044607
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-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-5-fluoro-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044446
2-[6-chloro-4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044357
2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044541
2-[4-[(4,5-difluoro-1,3-benzothiazol-2-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 15292328
2-[4-[(7-chloro-4-fluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzothiazin-2-yl]acetic acid
CID 54549808

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 19044644) is 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2ccccc2N(Cc2nc3c(F)cc(Cl)c(F)c3s2)C1=O.
What is the InChIKey of 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is WDPKQRIRBREWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N2O4S/c19-8-5-9(20)16-17(15(8)21)28-13(22-16)7-23-10-3-1-2-4-11(10)27-12(18(23)26)6-14(24)25/h1-5,12H,6-7H2,(H,24,25).
What are the key properties of 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 424.81 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-chloro-4,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 19044644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).