2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid

C16H9ClF2N2O3S — CID 71536727

IUPAC2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H9ClF2N2O3S/c17-9-3-1-2-8(4-9)15(24)20-16-21(7-13(22)23)14-11(19)5-10(18)6-12(14)25-16/h1-6H,7H2,(H,22,23)/b20-16-
InChIKeyDPMYCMWXYWMIIU-SILNSSARSA-N
MW382.78 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid

2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 71536727) has the molecular formula C16H9ClF2N2O3S and a molecular weight of 382.78 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
PubChem CID71536727
Molecular FormulaC16H9ClF2N2O3S
Molecular Weight382.78 g/mol
Exact Mass382.00
IUPAC Name2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(F)cc(F)c21
InChIInChI=1S/C16H9ClF2N2O3S/c17-9-3-1-2-8(4-9)15(24)20-16-21(7-13(22)23)14-11(19)5-10(18)6-12(14)25-16/h1-6H,7H2,(H,22,23)/b20-16-
InChIKeyDPMYCMWXYWMIIU-SILNSSARSA-N
XLogP3.46
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid with MolForge

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Related Compounds

ethyl 2-[2-(3-chlorobenzoyl)imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4098317
2-[2-(3-chlorobenzoyl)imino-7-(trifluoromethyl)-1,3-benzothiazol-3-yl]acetic acid
CID 89461426
2-[7-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetic acid
CID 89461421
N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151023
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
methyl 2-[2-[3-(benzenesulfonamido)benzoyl]imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 121041738
2-chloro-N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-6-fluorobenzamide
CID 43945386
methyl 2-[4,6-difluoro-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4142713
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
ethyl 2-[2-(5-chlorothiophene-2-carbonyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 3332228
methyl 2-[2-(1,3-benzothiazole-6-carbonylimino)-4,6-difluoro-1,3-benzothiazol-3-yl]acetate
CID 4146752
ethyl 2-[4-chloro-2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203652

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid (CID 71536727) is 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1/c(=N/C(=O)c2cccc(Cl)c2)sc2cc(F)cc(F)c21.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid?
The InChIKey is DPMYCMWXYWMIIU-SILNSSARSA-N. The full InChI is InChI=1S/C16H9ClF2N2O3S/c17-9-3-1-2-8(4-9)15(24)20-16-21(7-13(22)23)14-11(19)5-10(18)6-12(14)25-16/h1-6H,7H2,(H,22,23)/b20-16-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid?
2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 382.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorobenzoyl)imino-4,6-difluoro-1,3-benzothiazol-3-yl]acetic acid is sourced from PubChem (CID 71536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).