(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H25N5O3S3 — CID 2247463

IUPAC(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIInChI=1S/C23H25N5O3S3/c1-4-21-26-27-23(33-21)28-34(30,31)19-12-10-18(11-13-19)24-22(32)25-20(29)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,27,28)(H2,24,25,29,32)/b14-7+
InChIKeyIMLRWXNCJUEBEP-VGOFMYFVSA-N
MW515.69 g/mol
LogP4.55
Rot. Bonds8

About (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 2247463) has the molecular formula C23H25N5O3S3 and a molecular weight of 515.69 g/mol. Its IUPAC name is (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID2247463
Molecular FormulaC23H25N5O3S3
Molecular Weight515.69 g/mol
Exact Mass515.11
IUPAC Name(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1
InChIInChI=1S/C23H25N5O3S3/c1-4-21-26-27-23(33-21)28-34(30,31)19-12-10-18(11-13-19)24-22(32)25-20(29)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,27,28)(H2,24,25,29,32)/b14-7+
InChIKeyIMLRWXNCJUEBEP-VGOFMYFVSA-N
XLogP4.55
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.69
LogP ≤ 54.55
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

(Z)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2247461
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 5027269
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 54787180
(E)-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195825
(E)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54787437
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1244336
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
(E)-3-[4-(methylsulfamoyl)phenyl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 25391728
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
3-phenyl-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 4932903
3-(3,4-dimethoxyphenyl)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 3095035

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 2247463) is (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)s1.
What is the InChIKey of (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is IMLRWXNCJUEBEP-VGOFMYFVSA-N. The full InChI is InChI=1S/C23H25N5O3S3/c1-4-21-26-27-23(33-21)28-34(30,31)19-12-10-18(11-13-19)24-22(32)25-20(29)14-7-16-5-8-17(9-6-16)15(2)3/h5-15H,4H2,1-3H3,(H,27,28)(H2,24,25,29,32)/b14-7+.
What are the key properties of (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 515.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 2247463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).