(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide

C23H24N4O4S2 — CID 40832595

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C23H24N4O4S2/c1-4-15-5-9-17(10-6-15)24-21(29)14-32-23-27-26-22(33-23)25-20(28)12-8-16-7-11-18(30-2)19(13-16)31-3/h5-13H,4,14H2,1-3H3,(H,24,29)(H,25,26,28)/b12-8+
InChIKeyRPKNZUNVCYDYMG-XYOKQWHBSA-N
MW484.60 g/mol
LogP4.50
Rot. Bonds10

About (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 40832595) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID40832595
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCCc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)s2)cc1
InChIInChI=1S/C23H24N4O4S2/c1-4-15-5-9-17(10-6-15)24-21(29)14-32-23-27-26-22(33-23)25-20(28)12-8-16-7-11-18(30-2)19(13-16)31-3/h5-13H,4,14H2,1-3H3,(H,24,29)(H,25,26,28)/b12-8+
InChIKeyRPKNZUNVCYDYMG-XYOKQWHBSA-N
XLogP4.50
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957916
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827651
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2928857
(E)-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44956528
(E)-N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1319954
2-(3,4-dimethoxyphenyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956454
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
(E)-3-(3,4-dimethoxyphenyl)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 44957690
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832898

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 40832595) is (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is CCc1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)s2)cc1.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is RPKNZUNVCYDYMG-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-4-15-5-9-17(10-6-15)24-21(29)14-32-23-27-26-22(33-23)25-20(28)12-8-16-7-11-18(30-2)19(13-16)31-3/h5-13H,4,14H2,1-3H3,(H,24,29)(H,25,26,28)/b12-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 484.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 40832595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).