2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C18H10Cl2N2O3S — CID 41007011

IUPAC2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H10Cl2N2O3S/c1-2-5-22-13-7-14-15(25-9-24-14)8-16(13)26-18(22)21-17(23)11-6-10(19)3-4-12(11)20/h1,3-4,6-8H,5,9H2/b21-18-
InChIKeyCURQGPBKJPRXHK-UZYVYHOESA-N
MW405.26 g/mol
LogP4.11
Rot. Bonds2

About 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 41007011) has the molecular formula C18H10Cl2N2O3S and a molecular weight of 405.26 g/mol. Its IUPAC name is 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID41007011
Molecular FormulaC18H10Cl2N2O3S
Molecular Weight405.26 g/mol
Exact Mass403.98
IUPAC Name2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc3c(cc21)OCO3
InChIInChI=1S/C18H10Cl2N2O3S/c1-2-5-22-13-7-14-15(25-9-24-14)8-16(13)26-18(22)21-17(23)11-6-10(19)3-4-12(11)20/h1,3-4,6-8H,5,9H2/b21-18-
InChIKeyCURQGPBKJPRXHK-UZYVYHOESA-N
XLogP4.11
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-nitro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007375
2-methyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508773
N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)thiophene-2-carboxamide
CID 40508714
2-phenoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41007392
2,5-dichloro-N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946180
2,5-dichloro-N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946182
3,4-dimethoxy-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40508730
2-phenyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)quinoline-4-carboxamide
CID 43978665
2,5-dichloro-N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4066731
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946181
3-methylsulfanyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40694980
2-(2,5-dioxopyrrolidin-1-yl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 40508795

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 41007011) is 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc3c(cc21)OCO3.
What is the InChIKey of 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is CURQGPBKJPRXHK-UZYVYHOESA-N. The full InChI is InChI=1S/C18H10Cl2N2O3S/c1-2-5-22-13-7-14-15(25-9-24-14)8-16(13)26-18(22)21-17(23)11-6-10(19)3-4-12(11)20/h1,3-4,6-8H,5,9H2/b21-18-.
What are the key properties of 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 405.26 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 41007011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).