ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate

C20H15N3O3S2 — CID 5048536

IUPACethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1-c1ccccc1
InChIInChI=1S/C20H15N3O3S2/c1-2-26-19(25)17-16(12-6-4-3-5-7-12)22-20(28-17)23-18(24)13-8-9-14-15(10-13)27-11-21-14/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyJOKIXGFRPHHTGC-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.85
Rot. Bonds5

About ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 5048536) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID5048536
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC Nameethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1-c1ccccc1
InChIInChI=1S/C20H15N3O3S2/c1-2-26-19(25)17-16(12-6-4-3-5-7-12)22-20(28-17)23-18(24)13-8-9-14-15(10-13)27-11-21-14/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyJOKIXGFRPHHTGC-UHFFFAOYSA-N
XLogP4.85
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566760
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566755
ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566740
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693
ethyl 2-(3-benzamidopropanoylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566727
ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
ethyl 2-[(2-cyanoacetyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 110444905
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 5048536) is ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is JOKIXGFRPHHTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-2-26-19(25)17-16(12-6-4-3-5-7-12)22-20(28-17)23-18(24)13-8-9-14-15(10-13)27-11-21-14/h3-11H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5048536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).