N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

C15H10ClIN2OS — CID 2104662

IUPACN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(Cl)c21
InChIInChI=1S/C15H10ClIN2OS/c1-19-13-10(16)6-4-8-12(13)21-15(19)18-14(20)9-5-2-3-7-11(9)17/h2-8H,1H3/b18-15-
InChIKeySREMLEKMSXLNOB-SDXDJHTJSA-N
MW428.68 g/mol
LogP4.24
Rot. Bonds1

About N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide

N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (PubChem CID 2104662) has the molecular formula C15H10ClIN2OS and a molecular weight of 428.68 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
PubChem CID2104662
Molecular FormulaC15H10ClIN2OS
Molecular Weight428.68 g/mol
Exact Mass427.92
IUPAC NameN-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
SMILESCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(Cl)c21
InChIInChI=1S/C15H10ClIN2OS/c1-19-13-10(16)6-4-8-12(13)21-15(19)18-14(20)9-5-2-3-7-11(9)17/h2-8H,1H3/b18-15-
InChIKeySREMLEKMSXLNOB-SDXDJHTJSA-N
XLogP4.24
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151031
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-chlorobenzamide
CID 42387958
3-chloro-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 3324264
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
2-chloro-N-(4,6-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885103
2-fluoro-N-(4-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151133
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(2-chlorophenyl)prop-2-enamide
CID 4192618
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 3369020
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40886135
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41001431
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The IUPAC name of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide (CID 2104662) is N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The canonical SMILES for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is Cn1/c(=N/C(=O)c2ccccc2I)sc2cccc(Cl)c21.
What is the InChIKey of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
The InChIKey is SREMLEKMSXLNOB-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H10ClIN2OS/c1-19-13-10(16)6-4-8-12(13)21-15(19)18-14(20)9-5-2-3-7-11(9)17/h2-8H,1H3/b18-15-.
What are the key properties of N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide?
N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide has a molecular weight of 428.68 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide is sourced from PubChem (CID 2104662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).