ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

C15H14ClN3O3S2 — CID 21211537

IUPACethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)nc1C
InChIInChI=1S/C15H14ClN3O3S2/c1-3-22-13(21)11-8(2)17-15(24-11)19-14(23)18-12(20)9-5-4-6-10(16)7-9/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23)
InChIKeyIOZZMACSZJGMQS-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 21211537) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID21211537
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Nameethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)nc1C
InChIInChI=1S/C15H14ClN3O3S2/c1-3-22-13(21)11-8(2)17-15(24-11)19-14(23)18-12(20)9-5-4-6-10(16)7-9/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23)
InChIKeyIOZZMACSZJGMQS-UHFFFAOYSA-N
XLogP3.41
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[(5-chloro-2-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1366564
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103897
ethyl 2-[3-[(3-methoxybenzoyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17226273
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
ethyl 2-[[(2S)-2-hydroxy-3-[(3-methylbenzoyl)amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974433
ethyl 2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 50997801
2-(benzoylcarbamothioylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 843956
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 21211537) is ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(Cl)c2)nc1C.
What is the InChIKey of ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IOZZMACSZJGMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-3-22-13(21)11-8(2)17-15(24-11)19-14(23)18-12(20)9-5-4-6-10(16)7-9/h4-7H,3H2,1-2H3,(H2,17,18,19,20,23).
What are the key properties of ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21211537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).