methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate

C21H17FN4O3S2 — CID 44600066

IUPACmethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3csc(C(=O)OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H17FN4O3S2/c1-3-23-20(28)26-21-25-17-16(22)12(11-8-15(30-10-11)19(27)29-2)9-13(18(17)31-21)14-6-4-5-7-24-14/h4-10H,3H2,1-2H3,(H2,23,25,26,28)
InChIKeyWCHPYSAUUVXFPY-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.15
Rot. Bonds5

About methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate

methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate (PubChem CID 44600066) has the molecular formula C21H17FN4O3S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate
PubChem CID44600066
Molecular FormulaC21H17FN4O3S2
Molecular Weight456.52 g/mol
Exact Mass456.07
IUPAC Namemethyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate
SMILESCCNC(=O)Nc1nc2c(F)c(-c3csc(C(=O)OC)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C21H17FN4O3S2/c1-3-23-20(28)26-21-25-17-16(22)12(11-8-15(30-10-11)19(27)29-2)9-13(18(17)31-21)14-6-4-5-7-24-14/h4-10H,3H2,1-2H3,(H2,23,25,26,28)
InChIKeyWCHPYSAUUVXFPY-UHFFFAOYSA-N
XLogP5.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate with MolForge

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Related Compounds

2-[6-(Ethylcarbamoylamino)-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
CID 59208437
2-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1,3-benzothiazole-7-carboxylic acid
CID 72712260
Methyl 5-[2-[2-[3-(2-methoxyethylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazol-5-yl]pyridine-2-carboxylate
CID 155148107
5-[2-(Ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-2-carboxylic acid
CID 76317229
Methyl 1-(3,3-dimethyl-N-(4-(2-methylbenzo[d]thiazol-5-yl)benzyl)butanamido)isoquinoline-6-carboxylate
CID 126718767
5-[2-(Ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyridine-3-carboxylic acid
CID 44598926
Methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate
CID 44599094
Methyl 2-[4-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetate
CID 44599095
Methyl 3-[2-(ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoate
CID 44599096
2-[4-[2-(Ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]phenyl]acetic acid
CID 44599252
4-[2-(Ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
CID 44599253
3-[2-(Ethylcarbamoylamino)-4-fluoro-7-(3-fluoro-2-pyridinyl)-1,3-benzothiazol-5-yl]benzoic acid
CID 44599254

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate (CID 44600066) is methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate is CCNC(=O)Nc1nc2c(F)c(-c3csc(C(=O)OC)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate?
The InChIKey is WCHPYSAUUVXFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S2/c1-3-23-20(28)26-21-25-17-16(22)12(11-8-15(30-10-11)19(27)29-2)9-13(18(17)31-21)14-6-4-5-7-24-14/h4-10H,3H2,1-2H3,(H2,23,25,26,28).
What are the key properties of methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate?
methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(ethylcarbamoylamino)-4-fluoro-7-pyridin-2-yl-1,3-benzothiazol-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 44600066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).