ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

C21H17N3O3S2 — CID 43854833

IUPACethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3nc(C)sc3-c3ccccc3)sc2c1
InChIInChI=1S/C21H17N3O3S2/c1-3-27-20(26)14-9-10-15-16(11-14)29-21(23-15)24-19(25)17-18(28-12(2)22-17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyRYTVOOJWKRUKAE-UHFFFAOYSA-N
MW423.52 g/mol
LogP5.16
Rot. Bonds5

About ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 43854833) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
PubChem CID43854833
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Nameethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)c3nc(C)sc3-c3ccccc3)sc2c1
InChIInChI=1S/C21H17N3O3S2/c1-3-27-20(26)14-9-10-15-16(11-14)29-21(23-15)24-19(25)17-18(28-12(2)22-17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,23,24,25)
InChIKeyRYTVOOJWKRUKAE-UHFFFAOYSA-N
XLogP5.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 43854824
ethyl 2-(phenoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 87933804
ethyl 2-(phenylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 108782597
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260
ethyl 2-[(5-oxo-5-phenylpentanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739216
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
ethyl 2-(butoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739192
ethyl 2-(2-methylpropoxycarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 108739191
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
ethyl 2-[(4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 1144074
ethyl 2-(2-ethylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108739160
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate (CID 43854833) is ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)c3nc(C)sc3-c3ccccc3)sc2c1.
What is the InChIKey of ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is RYTVOOJWKRUKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-3-27-20(26)14-9-10-15-16(11-14)29-21(23-15)24-19(25)17-18(28-12(2)22-17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,23,24,25).
What are the key properties of ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43854833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).