7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

C21H15Cl2N2S2+ — CID 59790480

IUPAC7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)N1CCC(C=C3CC[n+]4c3sc3ccc(Cl)cc34)=C1S2
InChIInChI=1S/C21H15Cl2N2S2/c22-14-1-3-18-16(10-14)24-7-5-12(20(24)26-18)9-13-6-8-25-17-11-15(23)2-4-19(17)27-21(13)25/h1-4,9-11H,5-8H2/q+1
InChIKeyPVTQMJKOSPBHQR-UHFFFAOYSA-N
MW430.41 g/mol
LogP6.51
Rot. Bonds1

About 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole

7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (PubChem CID 59790480) has the molecular formula C21H15Cl2N2S2+ and a molecular weight of 430.41 g/mol. Its IUPAC name is 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.

Molecular Properties

Compound Name7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
PubChem CID59790480
Molecular FormulaC21H15Cl2N2S2+
Molecular Weight430.41 g/mol
Exact Mass429.00
IUPAC Name7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole
SMILESClc1ccc2c(c1)N1CCC(C=C3CC[n+]4c3sc3ccc(Cl)cc34)=C1S2
InChIInChI=1S/C21H15Cl2N2S2/c22-14-1-3-18-16(10-14)24-7-5-12(20(24)26-18)9-13-6-8-25-17-11-15(23)2-4-19(17)27-21(13)25/h1-4,9-11H,5-8H2/q+1
InChIKeyPVTQMJKOSPBHQR-UHFFFAOYSA-N
XLogP6.51
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.41
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The IUPAC name of 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole (CID 59790480) is 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is Clc1ccc2c(c1)N1CCC(C=C3CC[n+]4c3sc3ccc(Cl)cc34)=C1S2.
What is the InChIKey of 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
The InChIKey is PVTQMJKOSPBHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N2S2/c22-14-1-3-18-16(10-14)24-7-5-12(20(24)26-18)9-13-6-8-25-17-11-15(23)2-4-19(17)27-21(13)25/h1-4,9-11H,5-8H2/q+1.
What are the key properties of 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole?
7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole has a molecular weight of 430.41 g/mol, XLogP of 6.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(7-chloro-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazol-9-ium-3-ylidene)methyl]-1,2-dihydropyrrolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 59790480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).