4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

C19H13Cl2N3OS — CID 155923376

IUPAC4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESC#CCOc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C19H13Cl2N3OS/c1-2-9-25-18-6-4-3-5-13(18)11-22-24-19-23-17(12-26-19)15-8-7-14(20)10-16(15)21/h1,3-8,10-12H,9H2,(H,23,24)/b22-11+
InChIKeyCKQABIMQPJJVKF-SSDVNMTOSA-N
MW402.31 g/mol
LogP5.57
Rot. Bonds6

About 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine

4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (PubChem CID 155923376) has the molecular formula C19H13Cl2N3OS and a molecular weight of 402.31 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
PubChem CID155923376
Molecular FormulaC19H13Cl2N3OS
Molecular Weight402.31 g/mol
Exact Mass401.02
IUPAC Name4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
SMILESC#CCOc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1
InChIInChI=1S/C19H13Cl2N3OS/c1-2-9-25-18-6-4-3-5-13(18)11-22-24-19-23-17(12-26-19)15-8-7-14(20)10-16(15)21/h1,3-8,10-12H,9H2,(H,23,24)/b22-11+
InChIKeyCKQABIMQPJJVKF-SSDVNMTOSA-N
XLogP5.57
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.31
LogP ≤ 55.57
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenyl)-N-[(2-prop-2-enoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 4552872
4-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3138865
4-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3816457
2-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135822187
4-(2,4-dichlorophenyl)-N-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-amine
CID 3793731
4-(4-chlorophenyl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 73385550
4-(2,4-dichlorophenyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 124541077
3-[[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3741359
N-[(2,6-dichlorophenyl)methylideneamino]-4-[3-(2,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-amine
CID 2745532
2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzaldehyde
CID 138493752
4-(2,4-dichlorophenyl)-N-[(3-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3138875
1-[(E)-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]naphthalen-2-ol
CID 135648455

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine (CID 155923376) is 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is C#CCOc1ccccc1/C=N/Nc1nc(-c2ccc(Cl)cc2Cl)cs1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is CKQABIMQPJJVKF-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS/c1-2-9-25-18-6-4-3-5-13(18)11-22-24-19-23-17(12-26-19)15-8-7-14(20)10-16(15)21/h1,3-8,10-12H,9H2,(H,23,24)/b22-11+.
What are the key properties of 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine?
4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 402.31 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 155923376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).