ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C22H22N4O4S2 — CID 16945327

IUPACethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)n1
InChIInChI=1S/C22H22N4O4S2/c1-2-30-17(27)11-14-12-31-21(23-14)26-20(29)15-9-6-10-16-18(15)24-22(32-16)25-19(28)13-7-4-3-5-8-13/h3-5,7-8,12,15H,2,6,9-11H2,1H3,(H,23,26,29)(H,24,25,28)
InChIKeyCTINFTYPFVQSKC-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.02
Rot. Bonds7

About ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 16945327) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID16945327
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Nameethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)n1
InChIInChI=1S/C22H22N4O4S2/c1-2-30-17(27)11-14-12-31-21(23-14)26-20(29)15-9-6-10-16-18(15)24-22(32-16)25-19(28)13-7-4-3-5-8-13/h3-5,7-8,12,15H,2,6,9-11H2,1H3,(H,23,26,29)(H,24,25,28)
InChIKeyCTINFTYPFVQSKC-UHFFFAOYSA-N
XLogP4.02
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[(4-methylbenzoyl)amino]-N-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945800
(4R)-2-benzamido-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40926076
2-benzamido-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945302
2-benzamido-N-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945328
2-benzamido-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945259
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
2-benzamido-N-(2-carbamoylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945361
2-benzamido-N-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947039
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945743
N-[4-[2-(ethoxyamino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 18169150
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 16945327) is ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C2CCCc3sc(NC(=O)c4ccccc4)nc32)n1.
What is the InChIKey of ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CTINFTYPFVQSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-2-30-17(27)11-14-12-31-21(23-14)26-20(29)15-9-6-10-16-18(15)24-22(32-16)25-19(28)13-7-4-3-5-8-13/h3-5,7-8,12,15H,2,6,9-11H2,1H3,(H,23,26,29)(H,24,25,28).
What are the key properties of ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 470.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(2-benzamido-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16945327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).