ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate

C14H15N3O3S2 — CID 155815410

IUPACethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C14H15N3O3S2/c1-3-20-12(18)11-8-22-14(16-11)17-13(21)15-9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,21)
InChIKeyOAQKOYDCQFXHNP-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (PubChem CID 155815410) has the molecular formula C14H15N3O3S2 and a molecular weight of 337.43 g/mol. Its IUPAC name is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
PubChem CID155815410
Molecular FormulaC14H15N3O3S2
Molecular Weight337.43 g/mol
Exact Mass337.06
IUPAC Nameethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C14H15N3O3S2/c1-3-20-12(18)11-8-22-14(16-11)17-13(21)15-9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,21)
InChIKeyOAQKOYDCQFXHNP-UHFFFAOYSA-N
XLogP3.14
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.14
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-methoxycarbonylphenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
CID 23613697
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605269
ethyl 2-[(6-methoxy-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 78919756
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
N-(4-methoxyphenyl)-2-[(4-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (CID 155815410) is ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=S)Nc2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is OAQKOYDCQFXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S2/c1-3-20-12(18)11-8-22-14(16-11)17-13(21)15-9-4-6-10(19-2)7-5-9/h4-8H,3H2,1-2H3,(H2,15,16,17,21).
What are the key properties of ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 337.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).