2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C18H13IN2O2S — CID 40886135

IUPAC2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OC)c21
InChIInChI=1S/C18H13IN2O2S/c1-3-11-21-16-14(23-2)9-6-10-15(16)24-18(21)20-17(22)12-7-4-5-8-13(12)19/h1,4-10H,11H2,2H3/b20-18-
InChIKeyMKLBRBJPVOGSQE-ZZEZOPTASA-N
MW448.29 g/mol
LogP3.69
Rot. Bonds3

About 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40886135) has the molecular formula C18H13IN2O2S and a molecular weight of 448.29 g/mol. Its IUPAC name is 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40886135
Molecular FormulaC18H13IN2O2S
Molecular Weight448.29 g/mol
Exact Mass447.97
IUPAC Name2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OC)c21
InChIInChI=1S/C18H13IN2O2S/c1-3-11-21-16-14(23-2)9-6-10-15(16)24-18(21)20-17(22)12-7-4-5-8-13(12)19/h1,4-10H,11H2,2H3/b20-18-
InChIKeyMKLBRBJPVOGSQE-ZZEZOPTASA-N
XLogP3.69
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 5046210
2-iodo-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944458
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 2151406
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7161781
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 3326877
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151420
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43946505
methyl 2-[4-methoxy-2-(2-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153753
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 4990819
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2151391

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40886135) is 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccccc2I)sc2cccc(OC)c21.
What is the InChIKey of 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is MKLBRBJPVOGSQE-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H13IN2O2S/c1-3-11-21-16-14(23-2)9-6-10-15(16)24-18(21)20-17(22)12-7-4-5-8-13(12)19/h1,4-10H,11H2,2H3/b20-18-.
What are the key properties of 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 448.29 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).