cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

C24H23Cl2N3O3S — CID 40915037

IUPACcis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C24H23Cl2N3O3S/c1-24(2)16(11-20(25)26)21(24)22(30)29-27-12-14-8-9-18(31-3)15(10-14)13-33-23-28-17-6-4-5-7-19(17)32-23/h4-12,16,21H,13H2,1-3H3,(H,29,30)/b27-12-/t16-,21+/m1/s1
InChIKeyPMRBQJBBNGNZCL-YYSXLENTSA-N
MW504.44 g/mol
LogP6.17
Rot. Bonds8

About cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide

cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 40915037) has the molecular formula C24H23Cl2N3O3S and a molecular weight of 504.44 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID40915037
Molecular FormulaC24H23Cl2N3O3S
Molecular Weight504.44 g/mol
Exact Mass503.08
IUPAC Namecis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C24H23Cl2N3O3S/c1-24(2)16(11-20(25)26)21(24)22(30)29-27-12-14-8-9-18(31-3)15(10-14)13-33-23-28-17-6-4-5-7-19(17)32-23/h4-12,16,21H,13H2,1-3H3,(H,29,30)/b27-12-/t16-,21+/m1/s1
InChIKeyPMRBQJBBNGNZCL-YYSXLENTSA-N
XLogP6.17
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]carbamoyl]phenyl]-2-fluorobenzamide
CID 45076121
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300478
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-dimethylcyclopropane-1-carboxamide
CID 136714341
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300487
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9438955
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
N-[(3,4-dimethoxyphenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 3111005

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 40915037) is cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is COc1ccc(/C=N\NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)cc1CSc1nc2ccccc2o1.
What is the InChIKey of cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is PMRBQJBBNGNZCL-YYSXLENTSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S/c1-24(2)16(11-20(25)26)21(24)22(30)29-27-12-14-8-9-18(31-3)15(10-14)13-33-23-28-17-6-4-5-7-19(17)32-23/h4-12,16,21H,13H2,1-3H3,(H,29,30)/b27-12-/t16-,21+/m1/s1.
What are the key properties of cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide?
cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 504.44 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(Z)-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 40915037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).