N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C22H21BrClN3O3S2 — CID 19194601

IUPACN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC(C)C
InChIInChI=1S/C22H21BrClN3O3S2/c1-13(2)30-21-17(23)8-14(9-19(21)29-3)10-25-27-20(28)12-32-22-26-18(11-31-22)15-4-6-16(24)7-5-15/h4-11,13H,12H2,1-3H3,(H,27,28)/b25-10+
InChIKeyDMKKEBUKZOKJAV-KIBLKLHPSA-N
MW554.92 g/mol
LogP6.26
Rot. Bonds9

About N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 19194601) has the molecular formula C22H21BrClN3O3S2 and a molecular weight of 554.92 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID19194601
Molecular FormulaC22H21BrClN3O3S2
Molecular Weight554.92 g/mol
Exact Mass552.99
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC(C)C
InChIInChI=1S/C22H21BrClN3O3S2/c1-13(2)30-21-17(23)8-14(9-19(21)29-3)10-25-27-20(28)12-32-22-26-18(11-31-22)15-4-6-16(24)7-5-15/h4-11,13H,12H2,1-3H3,(H,27,28)/b25-10+
InChIKeyDMKKEBUKZOKJAV-KIBLKLHPSA-N
XLogP6.26
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.92
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194399
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135827350
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194419
N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 19204915
N-[(E)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194409
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-[3-ethoxy-4-(3-methylbutoxy)phenyl]methylideneamino]acetamide
CID 19194657
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827347
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3933177
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 19194672
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194436
N-[(E)-[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 19194422
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[(E)-(2-ethoxyphenyl)methylideneamino]acetamide
CID 19194510

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 19194601) is N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is COc1cc(/C=N/NC(=O)CSc2nc(-c3ccc(Cl)cc3)cs2)cc(Br)c1OC(C)C.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is DMKKEBUKZOKJAV-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H21BrClN3O3S2/c1-13(2)30-21-17(23)8-14(9-19(21)29-3)10-25-27-20(28)12-32-22-26-18(11-31-22)15-4-6-16(24)7-5-15/h4-11,13H,12H2,1-3H3,(H,27,28)/b25-10+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 554.92 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 19194601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).