N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide

C19H22ClN3O2S — CID 25173809

IUPACN-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1CCCC#N
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)23-12-13(7-5-6-10-21)18(26-23)22-17(24)15-11-14(20)8-9-16(15)25-4/h8-9,11-12H,5-7H2,1-4H3/b22-18+
InChIKeyZGLPFWDQUYETBD-RELWKKBWSA-N
MW391.92 g/mol
LogP4.55
Rot. Bonds5

About N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide

N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (PubChem CID 25173809) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
PubChem CID25173809
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1CCCC#N
InChIInChI=1S/C19H22ClN3O2S/c1-19(2,3)23-12-13(7-5-6-10-21)18(26-23)22-17(24)15-11-14(20)8-9-16(15)25-4/h8-9,11-12H,5-7H2,1-4H3/b22-18+
InChIKeyZGLPFWDQUYETBD-RELWKKBWSA-N
XLogP4.55
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The IUPAC name of N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide (CID 25173809) is N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The canonical SMILES for N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)/N=c1/sn(C(C)(C)C)cc1CCCC#N.
What is the InChIKey of N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
The InChIKey is ZGLPFWDQUYETBD-RELWKKBWSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-19(2,3)23-12-13(7-5-6-10-21)18(26-23)22-17(24)15-11-14(20)8-9-16(15)25-4/h8-9,11-12H,5-7H2,1-4H3/b22-18+.
What are the key properties of N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide?
N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide has a molecular weight of 391.92 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-4-(3-cyanopropyl)-1,2-thiazol-5-ylidene]-5-chloro-2-methoxybenzamide is sourced from PubChem (CID 25173809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).