5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole

C23H23ClFN5OS — CID 135176816

IUPAC5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole
SMILESC=CCN1CCN(c2snc3c(F)c(-c4cc(OC)cc5cnn(C)c45)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClFN5OS/c1-4-5-29-6-8-30(9-7-29)23-17-12-18(24)19(20(25)21(17)27-32-23)16-11-15(31-3)10-14-13-26-28(2)22(14)16/h4,10-13H,1,5-9H2,2-3H3
InChIKeyDEQACUGRQKPFRF-UHFFFAOYSA-N
MW471.99 g/mol
LogP4.96
Rot. Bonds5

About 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole

5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole (PubChem CID 135176816) has the molecular formula C23H23ClFN5OS and a molecular weight of 471.99 g/mol. Its IUPAC name is 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole.

Molecular Properties

Compound Name5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole
PubChem CID135176816
Molecular FormulaC23H23ClFN5OS
Molecular Weight471.99 g/mol
Exact Mass471.13
IUPAC Name5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole
SMILESC=CCN1CCN(c2snc3c(F)c(-c4cc(OC)cc5cnn(C)c45)c(Cl)cc23)CC1
InChIInChI=1S/C23H23ClFN5OS/c1-4-5-29-6-8-30(9-7-29)23-17-12-18(24)19(20(25)21(17)27-32-23)16-11-15(31-3)10-14-13-26-28(2)22(14)16/h4,10-13H,1,5-9H2,2-3H3
InChIKeyDEQACUGRQKPFRF-UHFFFAOYSA-N
XLogP4.96
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole?
The IUPAC name of 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole (CID 135176816) is 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole.
What is the SMILES notation for 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole?
The canonical SMILES for 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole is C=CCN1CCN(c2snc3c(F)c(-c4cc(OC)cc5cnn(C)c45)c(Cl)cc23)CC1.
What is the InChIKey of 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole?
The InChIKey is DEQACUGRQKPFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5OS/c1-4-5-29-6-8-30(9-7-29)23-17-12-18(24)19(20(25)21(17)27-32-23)16-11-15(31-3)10-14-13-26-28(2)22(14)16/h4,10-13H,1,5-9H2,2-3H3.
What are the key properties of 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole?
5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole has a molecular weight of 471.99 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-6-(5-methoxy-1-methylindazol-7-yl)-3-(4-prop-2-enylpiperazin-1-yl)-2,1-benzothiazole is sourced from PubChem (CID 135176816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).