N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide

C19H13N3O3S2 — CID 40508731

IUPACN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H13N3O3S2/c1-2-7-22-12-8-13-14(25-10-24-13)9-16(12)27-19(22)21-17(23)18-20-11-5-3-4-6-15(11)26-18/h2-6,8-9H,1,7,10H2/b21-19-
InChIKeyYJUTVIXHESPLQB-VZCXRCSSSA-N
MW395.47 g/mol
LogP3.97
Rot. Bonds3

About N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide

N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide (PubChem CID 40508731) has the molecular formula C19H13N3O3S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
PubChem CID40508731
Molecular FormulaC19H13N3O3S2
Molecular Weight395.47 g/mol
Exact Mass395.04
IUPAC NameN-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C19H13N3O3S2/c1-2-7-22-12-8-13-14(25-10-24-13)9-16(12)27-19(22)21-17(23)18-20-11-5-3-4-6-15(11)26-18/h2-6,8-9H,1,7,10H2/b21-19-
InChIKeyYJUTVIXHESPLQB-VZCXRCSSSA-N
XLogP3.97
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 41016413
2-phenyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978664
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 18572801
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3381093
3-methyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694653
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 4125840
2-benzylsulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785
3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
CID 41007124
4-nitro-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508691
1,5-dimethyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)pyrazole-3-carboxamide
CID 16952466
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978703

Frequently Asked Questions

What is the IUPAC name of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide (CID 40508731) is N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide is C=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide?
The InChIKey is YJUTVIXHESPLQB-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H13N3O3S2/c1-2-7-22-12-8-13-14(25-10-24-13)9-16(12)27-19(22)21-17(23)18-20-11-5-3-4-6-15(11)26-18/h2-6,8-9H,1,7,10H2/b21-19-.
What are the key properties of N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide?
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 40508731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).