N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide

C18H11F2N3OS2 — CID 4125840

IUPACN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H11F2N3OS2/c1-2-7-23-15-11(20)8-10(19)9-14(15)26-18(23)22-16(24)17-21-12-5-3-4-6-13(12)25-17/h2-6,8-9H,1,7H2/b22-18-
InChIKeyAKCCPETZEGGTII-PYCFMQQDSA-N
MW387.44 g/mol
LogP4.52
Rot. Bonds3

About N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide

N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide (PubChem CID 4125840) has the molecular formula C18H11F2N3OS2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
PubChem CID4125840
Molecular FormulaC18H11F2N3OS2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC NameN-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C18H11F2N3OS2/c1-2-7-23-15-11(20)8-10(19)9-14(15)26-18(23)22-16(24)17-21-12-5-3-4-6-13(12)25-17/h2-6,8-9H,1,7H2/b22-18-
InChIKeyAKCCPETZEGGTII-PYCFMQQDSA-N
XLogP4.52
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3524164
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 2151210
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3381093
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 41016413
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
CID 40508731
2-benzylsulfanyl-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523511
2,4-dichloro-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3611708
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenylquinoline-4-carboxamide
CID 3342650
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclopropanecarboxamide
CID 4152860
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)quinoxaline-2-carboxamide
CID 43943489
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4612435
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 4198305

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide (CID 4125840) is N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide is C=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The InChIKey is AKCCPETZEGGTII-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H11F2N3OS2/c1-2-7-23-15-11(20)8-10(19)9-14(15)26-18(23)22-16(24)17-21-12-5-3-4-6-13(12)25-17/h2-6,8-9H,1,7H2/b22-18-.
What are the key properties of N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 4125840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).