N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide

C20H17N5O3S2 — CID 16948244

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3csc(NC(=O)Nc4ccccc4)n3)sc2c1
InChIInChI=1S/C20H17N5O3S2/c1-2-28-13-8-9-14-16(10-13)30-20(22-14)24-17(26)15-11-29-19(23-15)25-18(27)21-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,22,24,26)(H2,21,23,25,27)
InChIKeyOAQZABYMIWHLHV-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.05
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide (PubChem CID 16948244) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
PubChem CID16948244
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc2nc(NC(=O)c3csc(NC(=O)Nc4ccccc4)n3)sc2c1
InChIInChI=1S/C20H17N5O3S2/c1-2-28-13-8-9-14-16(10-13)30-20(22-14)24-17(26)15-11-29-19(23-15)25-18(27)21-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,22,24,26)(H2,21,23,25,27)
InChIKeyOAQZABYMIWHLHV-UHFFFAOYSA-N
XLogP5.05
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetamide
CID 44827232
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
CID 930081
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094
(2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 8882955
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994
4-benzoyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 2332417
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712328
2-acetamido-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 39046251
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 3536818
N-(4-methoxyphenyl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948201
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylthiophene-2-carboxamide
CID 18274982

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide (CID 16948244) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide is CCOc1ccc2nc(NC(=O)c3csc(NC(=O)Nc4ccccc4)n3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is OAQZABYMIWHLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-2-28-13-8-9-14-16(10-13)30-20(22-14)24-17(26)15-11-29-19(23-15)25-18(27)21-12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,22,24,26)(H2,21,23,25,27).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16948244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).