(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

C18H16N4O4S3 — CID 6171535

IUPAC(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1
InChIInChI=1S/C18H16N4O4S3/c1-12-2-5-14(26-12)6-9-16(23)21-17(27)20-13-3-7-15(8-4-13)29(24,25)22-18-19-10-11-28-18/h2-11H,1H3,(H,19,22)(H2,20,21,23,27)/b9-6+
InChIKeyHTTCBUAXXYKROL-RMKNXTFCSA-N
MW448.55 g/mol
LogP3.37
Rot. Bonds6

About (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6171535) has the molecular formula C18H16N4O4S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6171535
Molecular FormulaC18H16N4O4S3
Molecular Weight448.55 g/mol
Exact Mass448.03
IUPAC Name(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1
InChIInChI=1S/C18H16N4O4S3/c1-12-2-5-14(26-12)6-9-16(23)21-17(27)20-13-3-7-15(8-4-13)29(24,25)22-18-19-10-11-28-18/h2-11H,1H3,(H,19,22)(H2,20,21,23,27)/b9-6+
InChIKeyHTTCBUAXXYKROL-RMKNXTFCSA-N
XLogP3.37
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171532
(E)-3-(5-methylfuran-2-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 6171405
2-(4-methoxyphenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 5171518
(E)-N-[(4-fluorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 922712
1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
2-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]pyrazole-3-carboxamide
CID 25048191
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6171188
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
3-bromo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 3376197
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4636066
3-iodo-4-methyl-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 5229800

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide (CID 6171535) is (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is HTTCBUAXXYKROL-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16N4O4S3/c1-12-2-5-14(26-12)6-9-16(23)21-17(27)20-13-3-7-15(8-4-13)29(24,25)22-18-19-10-11-28-18/h2-11H,1H3,(H,19,22)(H2,20,21,23,27)/b9-6+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 448.55 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6171535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).