N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide

C12H13ClN2O2S — CID 145277537

IUPACN-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide
SMILESC=C(O)/C(Cl)=C\C(=C/C)c1ncc(CNC=O)s1
InChIInChI=1S/C12H13ClN2O2S/c1-3-9(4-11(13)8(2)17)12-15-6-10(18-12)5-14-7-16/h3-4,6-7,17H,2,5H2,1H3,(H,14,16)/b9-3+,11-4+
InChIKeyPOZWKKXKJFEWHQ-FSCUZGFYSA-N
MW284.77 g/mol
LogP2.99
Rot. Bonds6

About N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide

N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide (PubChem CID 145277537) has the molecular formula C12H13ClN2O2S and a molecular weight of 284.77 g/mol. Its IUPAC name is N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide
PubChem CID145277537
Molecular FormulaC12H13ClN2O2S
Molecular Weight284.77 g/mol
Exact Mass284.04
IUPAC NameN-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide
SMILESC=C(O)/C(Cl)=C\C(=C/C)c1ncc(CNC=O)s1
InChIInChI=1S/C12H13ClN2O2S/c1-3-9(4-11(13)8(2)17)12-15-6-10(18-12)5-14-7-16/h3-4,6-7,17H,2,5H2,1H3,(H,14,16)/b9-3+,11-4+
InChIKeyPOZWKKXKJFEWHQ-FSCUZGFYSA-N
XLogP2.99
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide?
The IUPAC name of N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide (CID 145277537) is N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide.
What is the SMILES notation for N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide?
The canonical SMILES for N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide is C=C(O)/C(Cl)=C\C(=C/C)c1ncc(CNC=O)s1.
What is the InChIKey of N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide?
The InChIKey is POZWKKXKJFEWHQ-FSCUZGFYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S/c1-3-9(4-11(13)8(2)17)12-15-6-10(18-12)5-14-7-16/h3-4,6-7,17H,2,5H2,1H3,(H,14,16)/b9-3+,11-4+.
What are the key properties of N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide?
N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide has a molecular weight of 284.77 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2E,4E)-5-chloro-6-hydroxyhepta-2,4,6-trien-3-yl]-1,3-thiazol-5-yl]methyl]formamide is sourced from PubChem (CID 145277537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).