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;4-methylbenzenesulfonate

C28H22Cl2N2O3S3 — CID 73014881

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;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Clc1ccc2c(c1)N1CCC(C=C3CC[n+]4c3sc3ccc(Cl)cc34)=C1S2
InChIInChI=1S/C21H15Cl2N2S2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-11H,5-8H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPHORGQIOHFSZAL-UHFFFAOYSA-M
MW601.60 g/mol
LogP7.41
Rot. Bonds2

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;4-methylbenzenesulfonate

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;4-methylbenzenesulfonate (PubChem CID 73014881) has the molecular formula C28H22Cl2N2O3S3 and a molecular weight of 601.60 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;4-methylbenzenesulfonate.

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;4-methylbenzenesulfonate
PubChem CID73014881
Molecular FormulaC28H22Cl2N2O3S3
Molecular Weight601.60 g/mol
Exact Mass600.02
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;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Clc1ccc2c(c1)N1CCC(C=C3CC[n+]4c3sc3ccc(Cl)cc34)=C1S2
InChIInChI=1S/C21H15Cl2N2S2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-11H,5-8H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPHORGQIOHFSZAL-UHFFFAOYSA-M
XLogP7.41
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.60
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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;4-methylbenzenesulfonate?
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;4-methylbenzenesulfonate (CID 73014881) 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;4-methylbenzenesulfonate.
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;4-methylbenzenesulfonate?
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;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.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;4-methylbenzenesulfonate?
The InChIKey is PHORGQIOHFSZAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H15Cl2N2S2.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-11H,5-8H2;2-5H,1H3,(H,8,9,10)/q+1;/p-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;4-methylbenzenesulfonate?
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;4-methylbenzenesulfonate has a molecular weight of 601.60 g/mol, XLogP of 7.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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;4-methylbenzenesulfonate is sourced from PubChem (CID 73014881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).