N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide

C14H12Cl2N2OS — CID 43946377

IUPACN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C14H12Cl2N2OS/c1-4-7-18-12-10(6-5-9(15)11(12)16)20-14(18)17-13(19)8(2)3/h1,5-6,8H,7H2,2-3H3/b17-14-
InChIKeyRBXJFSXFYHNHEQ-VKAVYKQESA-N
MW327.24 g/mol
LogP3.73
Rot. Bonds2

About N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide

N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide (PubChem CID 43946377) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
PubChem CID43946377
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC NameN-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
SMILESC#CCn1/c(=N/C(=O)C(C)C)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C14H12Cl2N2OS/c1-4-7-18-12-10(6-5-9(15)11(12)16)20-14(18)17-13(19)8(2)3/h1,5-6,8H,7H2,2-3H3/b17-14-
InChIKeyRBXJFSXFYHNHEQ-VKAVYKQESA-N
XLogP3.73
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4,5-dichloro-2-(2-methylpropanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 7153721
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
5-bromo-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 43946141
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 43946316
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 43946513
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
N-(6-butyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40996912
2-methyl-N-(3-prop-2-ynyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)propanamide
CID 40508626
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43946429
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The IUPAC name of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide (CID 43946377) is N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide.
What is the SMILES notation for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The canonical SMILES for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide is C#CCn1/c(=N/C(=O)C(C)C)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
The InChIKey is RBXJFSXFYHNHEQ-VKAVYKQESA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c1-4-7-18-12-10(6-5-9(15)11(12)16)20-14(18)17-13(19)8(2)3/h1,5-6,8H,7H2,2-3H3/b17-14-.
What are the key properties of N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide?
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide has a molecular weight of 327.24 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide is sourced from PubChem (CID 43946377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).