(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

C18H18ClN5O2S2 — CID 32960323

IUPAC(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1c(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C18H18ClN5O2S2/c1-3-8-24-15(22-23-18(24)27)9-13-10-28-17(20-13)21-16(25)11(2)26-14-6-4-12(19)5-7-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,27)(H,20,21,25)/t11-/m1/s1
InChIKeyBPUVVWMFKRCOCQ-LLVKDONJSA-N
MW435.96 g/mol
LogP4.23
Rot. Bonds8

About (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide

(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (PubChem CID 32960323) has the molecular formula C18H18ClN5O2S2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
PubChem CID32960323
Molecular FormulaC18H18ClN5O2S2
Molecular Weight435.96 g/mol
Exact Mass435.06
IUPAC Name(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
SMILESC=CCn1c(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C18H18ClN5O2S2/c1-3-8-24-15(22-23-18(24)27)9-13-10-28-17(20-13)21-16(25)11(2)26-14-6-4-12(19)5-7-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,27)(H,20,21,25)/t11-/m1/s1
InChIKeyBPUVVWMFKRCOCQ-LLVKDONJSA-N
XLogP4.23
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide with MolForge

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Related Compounds

2-(4-methylphenyl)sulfanyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683310
1-(4-chlorophenyl)-6-methyl-4-oxo-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyridazine-3-carboxamide
CID 24683346
2-[2-[2-(4-chlorophenoxy)propanoylamino]-1,3-thiazol-4-yl]acetic acid
CID 45388233
3-(4-methylphenyl)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683370
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-chlorophenoxy)propanamide
CID 51258071
2-(3-chlorophenyl)-5-methyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]triazole-4-carboxamide
CID 24683287
ethyl N-[3-[[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 33331373
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 24683362
1,3,6-trimethyl-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 37153932
2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 24683418
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 30797356
3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 1383640

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide (CID 32960323) is (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is C=CCn1c(Cc2csc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)n2)n[nH]c1=S.
What is the InChIKey of (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
The InChIKey is BPUVVWMFKRCOCQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H18ClN5O2S2/c1-3-8-24-15(22-23-18(24)27)9-13-10-28-17(20-13)21-16(25)11(2)26-14-6-4-12(19)5-7-14/h3-7,10-11H,1,8-9H2,2H3,(H,23,27)(H,20,21,25)/t11-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide?
(2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide has a molecular weight of 435.96 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenoxy)-N-[4-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 32960323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).