N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine

C21H22ClN3OS — CID 110532452

IUPACN-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C\c3ccc(OC(C)C)c(Cl)c3)n2)cc1C
InChIInChI=1S/C21H22ClN3OS/c1-13(2)26-20-8-6-16(10-18(20)22)11-23-25-21-24-19(12-27-21)17-7-5-14(3)15(4)9-17/h5-13H,1-4H3,(H,24,25)/b23-11-
InChIKeyLYUIRACAEFAQJJ-KSEXSDGBSA-N
MW399.95 g/mol
LogP6.31
Rot. Bonds6

About N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine

N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine (PubChem CID 110532452) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
PubChem CID110532452
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C\c3ccc(OC(C)C)c(Cl)c3)n2)cc1C
InChIInChI=1S/C21H22ClN3OS/c1-13(2)26-20-8-6-16(10-18(20)22)11-23-25-21-24-19(12-27-21)17-7-5-14(3)15(4)9-17/h5-13H,1-4H3,(H,24,25)/b23-11-
InChIKeyLYUIRACAEFAQJJ-KSEXSDGBSA-N
XLogP6.31
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110530809
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110538141
N-[(Z)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 110533645
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533321
N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110529726
4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530316
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
2-chloro-4-[(Z)-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781777
4-(3,4-dimethylphenyl)-N-[(Z)-(4-methoxy-3-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110532766
4-(3,4-dimethylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine
CID 110538194
2-bromo-4-[(Z)-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 136781712
ethyl 2-[2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110533596

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine (CID 110532452) is N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C\c3ccc(OC(C)C)c(Cl)c3)n2)cc1C.
What is the InChIKey of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine?
The InChIKey is LYUIRACAEFAQJJ-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-13(2)26-20-8-6-16(10-18(20)22)11-23-25-21-24-19(12-27-21)17-7-5-14(3)15(4)9-17/h5-13H,1-4H3,(H,24,25)/b23-11-.
What are the key properties of N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine?
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine has a molecular weight of 399.95 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110532452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).