N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide

C14H18ClN3OS — CID 118944463

IUPACN-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide
SMILES[H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)C(C)C)s1
InChIInChI=1S/C14H18ClN3OS/c1-5-6-7-10(8-16)12-17-11(15)14(20-12)18(4)13(19)9(2)3/h5-9,16H,1-4H3/b6-5-,10-7+,16-8+
InChIKeyKFCMDKVNHTVCRP-OWEXCGSJSA-N
MW311.84 g/mol
LogP4.02
Rot. Bonds5

About N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide

N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide (PubChem CID 118944463) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide
PubChem CID118944463
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide
SMILES[H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)C(C)C)s1
InChIInChI=1S/C14H18ClN3OS/c1-5-6-7-10(8-16)12-17-11(15)14(20-12)18(4)13(19)9(2)3/h5-9,16H,1-4H3/b6-5-,10-7+,16-8+
InChIKeyKFCMDKVNHTVCRP-OWEXCGSJSA-N
XLogP4.02
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide?
The IUPAC name of N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide (CID 118944463) is N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide?
The canonical SMILES for N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide is [H]/N=C/C(=C\C=C/C)c1nc(Cl)c(N(C)C(=O)C(C)C)s1.
What is the InChIKey of N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide?
The InChIKey is KFCMDKVNHTVCRP-OWEXCGSJSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-5-6-7-10(8-16)12-17-11(15)14(20-12)18(4)13(19)9(2)3/h5-9,16H,1-4H3/b6-5-,10-7+,16-8+.
What are the key properties of N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide?
N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide has a molecular weight of 311.84 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2E,4Z)-1-iminohexa-2,4-dien-2-yl]-1,3-thiazol-5-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 118944463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).