2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid

C23H18F2N4O3S — CID 44599252

IUPAC2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)O)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C23H18F2N4O3S/c1-2-26-22(32)29-23-28-20-18(25)14(13-7-5-12(6-8-13)10-17(30)31)11-15(21(20)33-23)19-16(24)4-3-9-27-19/h3-9,11H,2,10H2,1H3,(H,30,31)(H2,26,28,29,32)
InChIKeyPBBUUSPCRPQKGQ-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.07
Rot. Bonds6

About 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid

2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid (PubChem CID 44599252) has the molecular formula C23H18F2N4O3S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid
PubChem CID44599252
Molecular FormulaC23H18F2N4O3S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)O)cc3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C23H18F2N4O3S/c1-2-26-22(32)29-23-28-20-18(25)14(13-7-5-12(6-8-13)10-17(30)31)11-15(21(20)33-23)19-16(24)4-3-9-27-19/h3-9,11H,2,10H2,1H3,(H,30,31)(H2,26,28,29,32)
InChIKeyPBBUUSPCRPQKGQ-UHFFFAOYSA-N
XLogP5.07
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid with MolForge

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Related Compounds

1-Ethyl-3-(5-pyridin-3-yl-7-pyridin-2-yl-benzothiazol-2-yl)-urea
CID 23634414
2-[6-(Ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
CID 59208437
1-[5-[2-(Ethylcarbamoylamino)-7-(2-pyridyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-methyl-piperidine-4-carboxylic acid
CID 72724620
2-(2-(Bis(4-fluorophenyl)methyl)-4-(2-(methylamino)pyridin-4-yl)thiazol-5-yl)acetic acid
CID 46229940
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 73671601
4-Ethyl-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 56941362
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-2-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72722804
US10251893, Cpd 9
CID 46927510
1-[5-[2-(Ethylcarbamoylamino)-7-(2-pyridyl)-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 56953308
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]-4-phenylpiperidine-4-carboxylic acid
CID 72722662
1-[5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]-3-pyridinyl]-4-methylpiperidine-4-carboxylic acid
CID 72723078
1-(5-{2-[(Ethylcarbamoyl)amino]-7-(pyridin-2-yl)-1,3-benzothiazol-5-yl}-1,2,4-thiadiazol-3-yl)-4-methylpiperidine-4-carboxylic acid
CID 72723079

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid (CID 44599252) is 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid is CCNC(=O)Nc1nc2c(F)c(-c3ccc(CC(=O)O)cc3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid?
The InChIKey is PBBUUSPCRPQKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N4O3S/c1-2-26-22(32)29-23-28-20-18(25)14(13-7-5-12(6-8-13)10-17(30)31)11-15(21(20)33-23)19-16(24)4-3-9-27-19/h3-9,11H,2,10H2,1H3,(H,30,31)(H2,26,28,29,32).
What are the key properties of 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid?
2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid has a molecular weight of 468.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid is sourced from PubChem (CID 44599252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).