butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate

C14H16N2O2S2 — CID 122707208

IUPACbutyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=NC(=S)SC2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12-9-20-14(19)16-12/h4-7H,2-3,8-9H2,1H3,(H,15,16,19)
InChIKeyUEJSLSSVUAMQHI-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.49
Rot. Bonds5

About butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate

butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate (PubChem CID 122707208) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate
PubChem CID122707208
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Namebutyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC2=NC(=S)SC2)cc1
InChIInChI=1S/C14H16N2O2S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12-9-20-14(19)16-12/h4-7H,2-3,8-9H2,1H3,(H,15,16,19)
InChIKeyUEJSLSSVUAMQHI-UHFFFAOYSA-N
XLogP3.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[[7,11-bis(4-butoxycarbonylanilino)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]benzoate
CID 15983367
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
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butyl 4-(but-2-enoylamino)benzoate
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butyl 4-(4-butoxycarbonylphenoxy)benzoate
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butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
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CID 11107747
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
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ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate?
The IUPAC name of butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate (CID 122707208) is butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate is CCCCOC(=O)c1ccc(NC2=NC(=S)SC2)cc1.
What is the InChIKey of butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate?
The InChIKey is UEJSLSSVUAMQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12-9-20-14(19)16-12/h4-7H,2-3,8-9H2,1H3,(H,15,16,19).
What are the key properties of butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate?
butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate has a molecular weight of 308.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-sulfanylidene-5H-1,3-thiazol-4-yl)amino]benzoate is sourced from PubChem (CID 122707208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).